Resonant tunneling transport in highly organized oligoacene assemblies

Save this PDF as:
 WORD  PNG  TXT  JPG

Size: px
Start display at page:

Download "Resonant tunneling transport in highly organized oligoacene assemblies"

Transcription

1 Organic Electronics 8 (2007) 1 7 Resonant tunneling transport in highly organized oligoacene assemblies A. Rochefort *, P. Boyer, B. Nacer 1 Department of Engineering Physics, École Polytechnique de Montréal and Regroupement québécois sur les matériaux de pointe (RQMP), Montréal, Qué., Canada Received 1 May 2006; accepted 7 September 2006 Available online 10 November 2006 Abstract Electronic structure and transport properties of low dimensional organic systems have been theoretically investigated. On isolated molecules, a drastic decrease of the band gap by more than 4.5 ev is observed in acene molecules containing up to 15 members rings. The additional band gap decrease observed upon molecular assembling does not depend on the nature of the molecules but more on the separation between them. Oligoacene assemblies with intermolecular spacing d mol Å are characterized by an improved p-electron coupling that facilitates the electrical transport through resonant tunneling mechanism. For such molecular arrangement, we have computed significant band dispersion (340 mev), high transmittance (T ðeþ 1), and relatively high mobility for holes and electrons ( cm 2 /V s) in both resonant p-valence and p * -conduction bands. Ó 2006 Elsevier B.V. All rights reserved. PACS: Ct; Ew; At; Ph; b Keywords: Resonant tunneling; Electron transport; Organic assembly; Mobility; Band gap; Low dimensional systems The formation of a highly organized molecular structure constitutes a cornerstone in the technological development of high mobility organic semiconductor devices [1]. Among the numerous methods that favor low dimensional molecular organization, there are techniques such as organic chemistry synthesis exploiting intermolecular hydrogen bonding [2] and approaches exploiting self-assembling on metallic or semiconducting surfaces [3]. Through a * Corresponding author. address: (A. Rochefort). 1 On leave from University Cadi Ayyad, Faculty of Science and Technology, Department of Physics, Marrakech, Morocco. judicious choice of the surface, this last technique could lead to the creation of a dense and wellorganized low dimensional nanostructure [3,4]. A surface such as the hydrogenated Si(1 00) is characterized by Si Si distance of 3.8 Å along the row dimer direction on which organic molecules are self-directed assembled by a chain reaction growth mechanism [3,5]. An example of such organized arrangement is shown at Scheme 1A in which styrene molecules were covalently attached to the Si(1 00)[2 1] surface along the dimer row direction. Once the conjugated molecules are tightly packed into an organized conformation, we may expect a substantial dispersion of low-energy p-band, and a subsequent /$ - see front matter Ó 2006 Elsevier B.V. All rights reserved. doi: /j.orgel

2 2 A. Rochefort et al. / Organic Electronics 8 (2007) 1 7 Scheme 1. Self-directed assembly of styrene on the reconstructed H Si(100)[2 1] surface that lead to a well organized structure along the dimer row direction (A). The weak coupling between Si surface states and the low-energy p-electron states which are delocalized over the entire assembly allows the creation of a molecular size conduction channel (B). improvement of intermolecular electron transport properties [6,7]. This suggests that p-electron transport can be modulated by placing gold electrodes at both ends of the assembly as proposed at Scheme 1B, and where the Si(100) surface is mainly used as a template to attach and organize molecular species. The simplest and probably the richest existing molecular species to investigate fundamental aspects of p-stacking are small acenes such as naphthalene, anthracene, tetracene, and pentacene assemblies [9]. Most of the previous experimental and theoretical studies on oligoacenes addressed issues related to the electronic structure and transport properties of very good or even perfect crystalline phases in which most of the molecules adopt a herringbone-like structure [9]. Due to the relatively weak intermolecular p- electron coupling, these systems usually have a rather low mobility ( cm 2 /V s) and demonstrate relatively poor switching abilities [10]. Recent interest for pentacene-based systems originates from the significant improvement in the production of good quality single crystals that give much higher mobility ( cm 2 /V s) than those of polycrystalline samples [10,11]. Although several excellent works have been performed on well-defined crystals, very few have investigated the electronic properties of stacked oligoacenes into low dimensional nanostructures to study strong p-electron delocalization [12]. In this paper, we present the results of tight-binding and DFT calculations on the electronic and electron transport properties of perfect p-stacked oligoacene wires that could possibly be synthesized on Si(1 00). The individual acene molecules studied are shown in Scheme 2 as well as the stacking direction. The ethyl fragment represents the anchoring group that is usually bounded to the silicon surface when a self-directed reaction has been performed. We previously observed that the formation of a covalent Si C bond between Si(100) and such acene molecule is characterized by a charge transfer that is limited to the first Si and C atoms [13]. In addition, we observed no significant mixing between Si surface states and those related to low-lying p-electron of the assembly. We may then confidently assume that the Si surface does not have a significant electronic effect on the remaining conjugated moiety of interest, and we omit the presence of Si in our calculations. Hence, we are focusing on the perfect oligoacene stacking in which the intermolecular distance is fixed for most cases to 3.8 Å which corresponds to the Si Si distance between surface atoms in the dimer-row direction of the hydrogenated Si(1 0 0) surface. y z x ethylbenzene 1-ethyl-naphthalene 9-ethyl-anthracene 6-ethyl-pentacene stacking direction = z Scheme 2. Acene molecules considered in the formation of an organized wire and their stacking direction.

3 A. Rochefort et al. / Organic Electronics 8 (2007) Band Gap (ev) Number of Aromatic Ring Number of Molecules Most of the electronic structure calculations were performed within the tight-binding extended Hückel theory (EHT) formalism. The band-like electrical transport properties of 1D structures were computed using Green s function approach [14] within the Landauer Büttiker formalism. The Hamiltonian and overlap matrices used in this formalism were also obtained from the EHT model that explicitly evaluates overlap matrix elements [15]. The transport properties were evaluated in the stacking direction by placing a gold electrode composed of a plane of 29 Au atoms with (111) crystal arrangement, at both ends of the stack (d(au-stack) = 2.0 Å). The metallic contacts consist of a sufficient number of Au atoms to create a large contact area relative to the junction ends, and the short d(austack) distance was chosen to minimize contact resistance [7]. In contrast to bulk materials [16], the influence of the gold electrodes on the electronic structure of such molecular arrangement occurs within the very first connected molecules. For systems containing ten or more molecules, we can confidently place the Fermi energy at the mid-gap of the p-stacked assembly. The electronic structure calculations within the EHT formalism can reproduce, at least qualitatively, for similar molecular species, the results of more accurate computational techniques, such as density functional theory [7,8]. We also used a different approach to qualitatively evaluate mobility of holes and electrons for each oligoacene assembly at room-temperature (298 K). This hopping-mode technique formally used within the polaronic transport regime was previously derived [17] to include the semiclassical Marcus theory [18], the Einstein Smoluchowski equation of diffusive motion [19], and the Einstein relation [19]. For this case, the reorganization energy was computed with the Gaussian 03 package [20] for negative and positive polarons with the UB3LYP functional and a 6-311G ** basis set. Fig. 1 shows the variation of the HOMO LUMO separation (HLS) or band gap of the different oligoacenes as a function of the number of molecules in the assembly. As a general trend, the HLS decreases as the number of molecules in the assembly increases then reaches a stable value for systems larger than 10 molecular units. This decrease can be easily explained by a progressive evolution from a discrete electronic structure (0D) to a band-like structure (1D) [21]. In addition, a constant decrease of 0.35 ev in HLS from a single molecule to a stable assembly is systematically observed for all the oligoacenes considered. A larger variation is calculated (0.65 ev) for 1-ethyl-naphthalene assembly for shorter intermolecular distance (3.5 Å). This result is directly related to an improved band dispersion that is due to an increasing p-electron overlap between the molecules in the assembly. Finally, the variation of electronic properties of an isolated molecule from ethylbenzene to polyacene is reported in the inset of Fig. 1. From one to eleven benzene rings, we estimate a decrease of 4.45 ev of the HLS value. This change reflects the increasing number of p-electron in longer acene. This variation should progressively converge to the unidimensional band structure limit of polyacene (0.0 ev) if no Peirls distortion occurs [22]. Hence, these results suggest that electronic properties of small oligoacene assemblies can be tailored over a broad range of energy. The electronic structure and transport properties of ethylbenzene (), 1-ethyl-naphthalene (), 9-ethyl-anthracene () and 6-ethyl-pentacene () stacks are compared in Fig. 2. The lower panel shows the density of states of a 10 molecules assembly, while the upper panel gives the calculated transmittance into the different p-resonant channels in the vicinity of Fermi energy (E F ), and the middle panel shows similar results but on a logarithmic scale to emphasize the very large modulation (>10 15 ) of the transmittance (conductance) observed in this resonant tunneling transport mechanism. In this mechanism, electrons and holes propagate from Band Gap (ev) Fig. 1. Variation of the band gap as a function of the number of ethyl-benzene (), 1-ethyl-naphthalene (), 9-ethylanthracene (), 6-ethyl-pentacene () units in the organic wire. Intermolecular distance was fixed to 3.8 Å except for () where we also considered 3.5 Å (open circle dashed line). The inset gives the variation of the HOMO LUMO separation (band gap) with the number of benzene rings in the isolated molecules.

4 4 A. Rochefort et al. / Organic Electronics 8 (2007) 1 7 T(E) log 10 [T(E)] DOS(E) (a.u.) Energy (ev) Fig. 2. Electron transport and electronic structure properties of 10 molecules assemblies, ethyl-benzene (), 1-ethyl-naphthalene (), 9-ethyl-anthracene (), and 6-ethyl-pentacene () where the intermolecular distance was fixed to 3.8 Å. The upper panel shows the variation of the transmittance while the middle panel shows the results in logarithmic scale. The lower panel gives the density of states (DOS) of the different oligoacene assemblies. Fermi level is indicated by the long vertical dashed line, and is defined with respect to the mid-gap of the assemblies. a molecule to the next one through a conduction channel which is formed from the combination of p-electron of individual molecules. Hence, molecular p-orbitals combine to form a valence p-stacked band in which the HOMO (top-band) will be an anti-bonding p p = p * orbital. Conversely, molecular p * orbitals mix to form a conduction p-stacked band where the LUMO (bottom-band) is a bonding orbital (p * + p * = p). Since the molecules in the assembly are not chemically connected but separated by 3.8 Å, and the fact that the only conduction channels available are the p-resonant bands, we can easily understand the very low calculated transmittance at E F. At this level, the oligoacene assemblies can be considered as a series of individual conductor separated by a 3.8 Å vacuum barrier. The number and the position of the resonant p- bands are consistent with the calculated density of states (DOS) for the finite 10 units stacks (see Fig. 2) as well as with the periodic 1D band structure (not shown). The upper panel in Fig. 2 shows that the LUMO (conduction) bands give much broader and intense transmittance peaks than the HOMO (valence) bands. The bandwidth of LUMO transmittance peaks is much larger than kt and phonon frequencies. This result suggests that an oligoacene stack would be a better n-type than p-type semiconductor, and where fast band transport can be significant. In addition, the widths of the transmittance peaks of HOMO bands do not appear sufficiently large to expect an efficient band transport: carriers would be strongly perturbed by thermal and vibronic effects [23]. At first glance, this trend sounds surprising since most of experimental works in the field show that active organic materials are hole or p-type semiconductors [24]. Nevertheless, recent works in which specific efforts were deployed to control the chemistry of interfaces show a significantly improved n-type behavior for several organic semiconductors [25]. On the other hand, we are also interested in comparing the band mode conduction to the phononassisted hopping mode. In this context, Table 1 gives the calculated values of the interchain transfer integral describing the interaction between adjacent molecules [18], the reorganization energy of negative and positive polarons [27], and the holes and electrons mobilities. The interchain transfer integral which is related to the splittings of the HOMOs for holes ( ev) and the LUMOs for electrons ( ev) predicts that holes and electrons might have comparable mobilities in one dimentional stack. The computed reorganization energy for 9-ethylanthracene and 6-ethyl-pentacene are in good agreement with those calculated by Coropceanu et al. [17] for anthracene and pentacene molecules. We find that the room-temperature mobility of holes (electrons) increases remarkably from cm 2 /V s ( cm 2 /V s) for ethyl-benzene to 0.91 cm 2 / V s (0.68 cm 2 /V s) for 6-ethyl-pentacene. The two remaining molecules, 1-ethyl-naphthalene and 9- ethyl-anthracene, have intermediate mobilities. We should emphasized that the calculated mobilities remain a qualitative description of transport properties. Nevertheless, although we have used two different theoretical approaches, both predict very promising transport properties for these small oligoacene assemblies. In addition to the hopping mode where intramolecular deformations contribute to the transport mechanism, more specifically through a polaronic

5 A. Rochefort et al. / Organic Electronics 8 (2007) Table 1 Estimated values of transfer integrals, reorganization energies, and mobilities for ethyl-benzene, 1-ethyl-naphthalene, 9-ethyl-anthracene and 6-ethyl-pentacene Transfer integral (ev) Polaron reorganization energy (ev) Mobility (cm 2 /V s) Molecule Hole Electron Positive Negative Hole Electron Ethyl-benzene () Ethyl-naphthalene () Ethyl-anthracene () (0.14) 0.20 (0.20) Ethyl-pentacene () (0.10) 0.12 (0.13) The values from the work of Coropceanu et al. [17] are in parenthesis. defect, we have investigated the influence of the internal structure of the assembly on the band-like transport. For the assembly, we studied the influence of both intermolecular spacing and molecular arrangement within the assembly on their electronic and transport properties. For an assembly of ten molecules, Fig. 3 shows the variation of the band gap in the upper panel, and the fluctuation of transmittance in the lower panel. First, we can clearly see that a compression of the molecular stack contributes to improve p-electron overlap, to increase the dispersion of the p-bands, and to dramatically decrease the HLS. Hence, a compression of 10% within the assembly improves significantly the band dispersion and decreases the band gap by a factor of approximately 2. This result is in agreement with our previous findings on molecular p- stacked system [7], and with other theoretical works on compressed organic crystal [26]. Consequently, these electronic structure changes have a profound impact on the transport where the width and intensity of transmittance peaks drastically increase, more especially for a perfect stacking arrangement. Besides what is previously shown, more drastic changes are observed when different stacking patterns are considered. In the deformed assembly (see Fig. 3), the molecules were rotated from one to the next by 180 relatively to the ethyl naphthalene bond or the y-axis (see Scheme 1). In this conformation, only one of the two benzene rings is well-aligned along the stacking direction. As a consequence, the p-coupling between molecules decreases as well as the variation in HLS with the number of stacked molecules. It is interesting to note from Fig. 3 that the change in HLS for this deformed stack (0.12 ev) is significantly smaller than the calculated one for an stack (0.35 ev), even though both stacked assemblies have a benzene ring aligned in the stacking direction. A similar picture can be drawn from the transport calculations where three transmission peaks are still observed in the deformed assembly but with smaller intensities and narrower peaks. We can interpret these changes by noting that individual Band Gap (ev) Transmittance Transmittance 3.8 A 3.5 A perfect Number of Molecules deformed perfect deformed perfect Energy (ev) deformed 3.8 A 3.5 A Fig. 3. Influence of molecular conformation and packing density on the electronic and electron transport properties of 1-ethylnaphthalene assembly. Deformed structure is an assembly in which a successive 180 molecular rotation was considered. The upper panel shows the variation of the band gap as a function of the number of molecular units in the wire. The lower panel gives transmittance for a 10 molecules stack in which the intermolecular distance and the internal structure have been modified.

6 6 A. Rochefort et al. / Organic Electronics 8 (2007) 1 7 molecular wavefunction are not drastically perturbed by intermolecular coupling. Delocalized p-wavefunction in isolated molecule remains strongly delocalized once molecules are stacked. It is then clear that a good portion of p-electron in LUMO (HOMO) is not directly participating in the formation of a well-delocalized intermolecular wavefunction over the entire assembly. We may then anticipate the existence of a relatively weak p-electron coupling due to the weak and partial orbital overlap, and finally to a weak dispersion of p-bands in extended systems with such molecular conformation. In summary, a systematic decrease of 0.35 ev in the band gap is observed in highly organized 1D stacked oligoacene assemblies, independently of the molecular unit. The intermolecular p-electron coupling provides new conduction channels where fast band transport could occur through resonant tunneling mechanism. The agreement found between band-like and charge-hopping results in the transport calculations shows that small oligoacene assemblies would present an interesting source of organic semiconductor. The electronic structure properties can be tailored through the chemical composition of the oligoacene assembly. In highly organized molecular arrangement, we have computed significant band dispersion (340 mev), high transmittance (T ðeþ 1), and relatively high mobility for holes and electrons ( cm 2 /V s). Acknowledgements This work was supported by the Natural Sciences and Engineering Research Council of Canada (NSERC), and the Ministère du Développement économique et régional (MDER). We are grateful to the Réseau québécois de calcul haute performance (RQCHP) for providing computational facilities. PB thanks NSERC, GCM and École Polytechnique for financial support during this work. BN acknowledges the financial support provided by GCM-RQMP during his sabbatical. References [1] D.R. Gamota, P. Brazis, K. Kalyanasundaram, J. Zhang, Printed Organic and Molecular Electronics, Kluwer Academic, Boston, [2] (a) M.L. Bushey, A. Hwang, P.W. Stephens, C. Nuckolls, J. Am. Chem. Soc. 123 (2001) 8157; (b) M.L. Bushey, T.-Q. Nguyen, C. Nuckolls, J. Am. Chem. Soc. 125 (2003) 8264; (c) M.L. Bushey, A. Hwang, P.W. Stephens, C. Nuckolls, Angew. Chem. Int. Ed. 41 (2002) [3] G.P. Lopinski, D.D.M. Wayner, R.A. Wolkow, Nature 406 (2000) 48. [4] G.A. DiLabio, P.G. Piva, P. Kruse, R.A. Wolkow, J. Am. Chem. Soc. 126 (2004) [5] M.R. Linford, P. Fenter, P.M. Eisenberger, C.E.D. Chidsey, J. Am. Chem. Soc. 117 (1995) [6] (a) H. Sirringhaus, P.J. Brown, R.H. Friend, M.M. Nielsen, K. Bechgaard, B.M.W. Langeveld-Voss, A.J.H. Spiering, R.A.J. Janssen, E.W. Meijer, P. Herwig, D.M. de Leeuw, Nature 401 (1999) 685; (b) H. Sirringhaus, R.J. Wilson, R.H. Friend, M. Inbasekaran, W. Wu, E.P. Woo, M. Grell, D.D.C. Bradley, Appl. Phys. Lett. 77 (2000) 406. [7] A. Rochefort, R. Martel, P. Avouris, Nano Lett. 2 (2002) 877. [8] A. Rochefort, D.R. Salahub, Ph. Avouris, J. Phys. Chem. B (1999). [9] (a) Y.C. Cheng, R.J. Silbey, D.A. da Silva Filho, J.P. Calbert, J. Cornil, J.L. Brédas, J. Chem. Phys. B 118 (2003) 3764; (b) J.L. Brédas, D. Beljonne, V. Coropceanu, J. Cornil, Chem. Rev. 104 (2004) [10] C.D. Dimitrakopoulos, D.J. Mascaro, IBM J. Res. Dev. 45 (2001) 11. [11] (a) M. Halik, H. Klauk, U. Zschieschang, G. Schmid, C. Dehm, M. Schütz, S. Maisch, F. Effenberger, M. Brunnbauer, F. Stellacci, Nature 431 (2004) 963; (b) R. Ruiz, D. Choudhary, B. Nickel, T. Toccoli, K.C. Chang, A.C. Mayer, P. Clancy, J.M. Blakely, R.L. Headrick, S. Iannotta, G. Malliaras, Chem. Mater. 16 (2004) [12] R.C. Haddon, X. Chi, M.E. Itkis, J.E. Anthony, D.L. Eaton, T. Siegrist, C.C. Mattheus, T.T.M. Palstra, J. Phys. Chem. B 106 (2002) [13] A. Rochefort, A. Beausoleil, Chem. Phys. Lett. 400 (2004) 347. [14] (a) S. Datta, in: Electronic Transport in Mesoscopic Systems, Cambridge University Press, Cambridge, UK, 1995; (b) A. Rochefort, Ph. Avouris, F. Lesage, D.R. Salahub, Phys. Rev. B 60 (1999) [15] G. Landrum, YAeHMOP (Yet Another Extended Hückel Molecular Orbital Package), Cornell University, Ithaca, NY, [16] F. Amy, C. Chan, A. Kahn, Org. Elect. 6 (2005) 85. [17] V. Coropceanu, M. Malagoly, D.A. da Silva, N.E. Gruhn, T.G. Bill, J.L. Brédas, Phys. Rev. Lett. 89 (2002) [18] V. Balzani, A. Juris, S. Campagna, S. Serroni, Chem. Rev. 96 (1996) 759. [19] P.W. Atkins, Physical Chemistry, fourth ed., Oxford University Press, Oxford, [20] M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg,

7 A. Rochefort et al. / Organic Electronics 8 (2007) V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, Revision B.05, Gaussian Inc., Wallingford CT, [21] The bandwidth of all periodic oligoacenes stacks obtained from 1D band structure calculations is 0.35 ev for both HOMO (p) and LUMO (p * ) bands. [22] S. Kivelson, E.L. Chapman, Phys. Rev. B 28 (1983) [23] P.A. Derosa, J.M. Seminario, J. Phys. Chem. B 105 (2001) 471. [24] C.D. Dimitrakopoulos, P.R.L. Malenfant, Adv. Mater. 14 (2002) 99. [25] L.L. Chua, J. Zaumseil, J.F. Chang, E.C.W. Ou, P.K.H. Ho, H. Sirringhaus, R.H. Friend, Nature 434 (2005) 194. [26] P. Puschnig, C. Ambrosch-Draxl, G. Heimel, E. Zojer, R. Resel, G. Leising, M. Kriechbaum, W. Graupner, Synthetic Met. 116 (2001) 327. [27] T. Keszthelyi, G. Balakrishnan, R. Wilbrandt, W.A. Yee, F. Negri, J. Phys. Chem. A 104 (2000) 9121.

Supporting Information

Supporting Information Electronic Supplementary Material (ESI) for Energy & Environmental Science. This journal is The Royal Society of Chemistry 2014 Supporting Information Perylene Diimides: a Thickness-Insensitive Cathode

More information

Spin contamination as a major problem in the calculation of spin-spin coupling in triplet biradicals

Spin contamination as a major problem in the calculation of spin-spin coupling in triplet biradicals Supporting Information to the manuscript Spin contamination as a major problem in the calculation of spin-spin coupling in triplet biradicals P. Jost and C. van Wüllen Contents Computational Details...

More information

Group 13 BN dehydrocoupling reagents, similar to transition metal catalysts but with unique reactivity. Part A: NMR Studies

Group 13 BN dehydrocoupling reagents, similar to transition metal catalysts but with unique reactivity. Part A: NMR Studies Part A: NMR Studies ESI 1 11 B NMR spectrum of the 2:1 reaction of i Pr 2 NHBH 3 with Al(NMe 2 ) 3 in d 6 -benzene 24 h later 11 B NMR ESI 2 11 B NMR spectrum of the reaction of t BuNH 2 BH 3 with Al(NMe

More information

Photoinduced intramolecular charge transfer in trans-2-[4 -(N,Ndimethylamino)styryl]imidazo[4,5-b]pyridine:

Photoinduced intramolecular charge transfer in trans-2-[4 -(N,Ndimethylamino)styryl]imidazo[4,5-b]pyridine: Electronic Supplementary Material (ESI) for Photochemical & Photobiological Sciences. This journal is The Royal Society of Chemistry and Owner Societies 2014 Photoinduced intramolecular charge transfer

More information

ЖУРНАЛ СТРУКТУРНОЙ ХИМИИ Том 51, 2 Март апрель С

ЖУРНАЛ СТРУКТУРНОЙ ХИМИИ Том 51, 2 Март апрель С ЖУРНАЛ СТРУКТУРНОЙ ХИМИИ 2010. Том 51, 2 Март апрель С. 218 224 UDC 539.19:547.16 THEORETICAL INSIGHTS INTO THE PROPERTIES OF THE X X M n+ COMPLEXES (X = H, F, Cl; = C, Si; M = ALKALINE AND ALKALINE EARTH

More information

Quantum Chemical DFT study of the fulvene halides molecules (Fluoro, Chloro, Bromo, Iodo, and stato fulvenes)

Quantum Chemical DFT study of the fulvene halides molecules (Fluoro, Chloro, Bromo, Iodo, and stato fulvenes) - - Quantum Chemical DFT study of the fulvene halides molecules (Fluoro, Chloro, Bromo, Iodo, and stato fulvenes) Jaafar.. Ali* Shaymaa Ibrahim Saeed Zuafurni Khulood Obaid Kzar Dept. of Chemistry, College

More information

Electronic Supplementary Information for:

Electronic Supplementary Information for: Electronic Supplementary Information for: The Potential of a cyclo-as 5 Ligand Complex in Coordination Chemistry H. Krauss, a G. Balazs, a M. Bodensteiner, a and M. Scheer* a a Institute of Inorganic Chemistry,

More information

(1) 2. Thermochemical calculations [2,3]

(1) 2. Thermochemical calculations [2,3] 1. Introduction The exploration of reaction mechanisms and reaction paths that cannot be measured directly during an experiment has nowadays become a daily routine for chemists to support their laboratory

More information

1,5,2,4,6,8-dithiatetrazocine. Synthesis, computation, crystallography and voltammetry of the parent heterocycle. Supplemental Information

1,5,2,4,6,8-dithiatetrazocine. Synthesis, computation, crystallography and voltammetry of the parent heterocycle. Supplemental Information 1,5,2,4,6,8-dithiatetrazocine. Synthesis, computation, crystallography and voltammetry of the parent heterocycle. Klaus H. Moock 1, Ken M. Wong 2 and René T. Boeré* 2 Moock Environmental Solutions Ltd.,

More information

Medical University of Warsaw, Faculty of Pharmacy, 1 Banacha St., Warszawa, Poland 2

Medical University of Warsaw, Faculty of Pharmacy, 1 Banacha St., Warszawa, Poland 2 Acta Poloniae Pharmaceutica ñ Drug Research, Vol. 70 No. 4 pp. 659ñ665, 2013 ISSN 0001-6837 Polish Pharmaceutical Society ENDOHEDRAL COMPLEXES OF FULLERENE C 60 WITH SMALL CONVALENT MOLECULES (H 2 O, NH

More information

Driving forces for the self-assembly of graphene oxide on organic monolayers

Driving forces for the self-assembly of graphene oxide on organic monolayers Electronic Supplementary Material (ESI) for Nanoscale. This journal is The Royal Society of Chemistry 2014 Supporting Information Driving forces for the self-assembly of graphene oxide on organic monolayers

More information

Hanane HAMANI 1, Tahar DOUADI 2

Hanane HAMANI 1, Tahar DOUADI 2 Third International Conference on Energy, Materials, Applied Energetics and Pollution ICEMAEP2016, October30-31, 2016, Constantine,Algeria A QUATUM CHEMICAL CALCULATIO (DFT) : 1-(4-ITRPHEYLO- IMIO) -1

More information

Molecular Engineering towards Safer Lithium-Ion Batteries: A. Highly Stable and Compatible Redox Shuttle for Overcharge.

Molecular Engineering towards Safer Lithium-Ion Batteries: A. Highly Stable and Compatible Redox Shuttle for Overcharge. Supporting Information Molecular Engineering towards Safer Lithium-Ion Batteries: A Highly Stable and Compatible Redox Shuttle for vercharge Protection Lu Zhang, Zhengcheng Zhang,*, Paul C. Redfern, Larry

More information

Ab Initio and Density Functional Study

Ab Initio and Density Functional Study 29 Si NMR Chemical Shifts of Siloxanes: Ab Initio and Density Functional Study Georgios Tsantes, Norbert Auner,* Thomas Müller* Institut für Anorganische Chemie, Johann Wolfgang Goethe-Universität Frankfurt

More information

Ambipolar organic field-effect transistors based on solutionprocessed single crystal microwires of a quinoidal oligothiophene derivative

Ambipolar organic field-effect transistors based on solutionprocessed single crystal microwires of a quinoidal oligothiophene derivative Electronic Supplementary Material (ESI) for Chemical Communications. This journal is The Royal Society of Chemistry 2015 Supporting information Ambipolar organic field-effect transistors based on solutionprocessed

More information

Mechanism of the acidic hydrolysis of epichlorohydrin

Mechanism of the acidic hydrolysis of epichlorohydrin Research Article Received: 29 March 2010, Revised: 1 October 2010, Accepted: 11 October 2010, Published online in Wiley Online Library: 12 January 2011 (wileyonlinelibrary.com) DOI 10.1002/poc.1825 Mechanism

More information

implications for different reactivity of identical subunits

implications for different reactivity of identical subunits Supplementary Material Finding molecular dioxygen tunnels in homoprotocatechuate 2,3-dioxygenase: implications for different reactivity of identical subunits Liang Xu 1, 2, Weijie Zhao 3, Xicheng Wang

More information

Supporting Information. Fluorescent Coronene Monoimide Gels via H-bonding Induced Frustrated Dipolar Assembly

Supporting Information. Fluorescent Coronene Monoimide Gels via H-bonding Induced Frustrated Dipolar Assembly Supporting Information Fluorescent Coronene Monoimide Gels via H-bonding Induced Frustrated Dipolar Assembly Ankit Jain, K. Venkata Rao, Chidambar Kulkarni, Anjana George and Subi J. George* Supramolecular

More information

Two Spin-state Reactivity in the Activation and Cleavage of CO 2 by [ReO 2 ]

Two Spin-state Reactivity in the Activation and Cleavage of CO 2 by [ReO 2 ] Page 1 of 22 vised Version: 5 May 2016 Submitted to: J. Phys. hem. Lett. Two Spin-state activity in the Activation and leavage of 2 by [ 2 ] Valentino anale, a-c, Robert Robinson Jr., d, Athanasios Zavras,

More information

Supporting Information

Supporting Information Supporting Information Title: Monolayer Effect of a Gemini Surfactant with a Rigid Biphenyl Spacer on its Self-crystallization at the Air/liquid Interface Authors: Qibin Chen, Junyao Yao, Xin Hu, Jincheng

More information

Electrochemical Reduction of Aqueous Imidazolium on Pt (111) by Proton Coupled Electron Transfer

Electrochemical Reduction of Aqueous Imidazolium on Pt (111) by Proton Coupled Electron Transfer Supporting Information for Electrochemical Reduction of Aqueous Imidazolium on Pt (111) by Proton Coupled Electron Transfer Kuo Liao 1, Mikhail Askerka 2, Elizabeth L. Zeitler 1, Andrew B. Bocarsly 1*

More information

Theoretical Study of the Diastereofacial Isomers of Aldrin and Dieldrin

Theoretical Study of the Diastereofacial Isomers of Aldrin and Dieldrin Int. J. Mol. Sci. 2006, 7, 35-46 International Journal of Molecular Sciences ISSN 1422-0067 2006 by MDPI www.mdpi.org/ijms/ Theoretical Study of the Diastereofacial Isomers of Aldrin and Dieldrin Aleksandra

More information

Journal of Physical and Theoretical Chemistry

Journal of Physical and Theoretical Chemistry Journal of Physical and Theoretical Chemistry of Islamic Azad University of Iran, 8 (1) 1-9: Spring 2011 (J. Phys. Theor. Chem. IAU Iran) ISSN: 1735-2126 Ab initio Study of Simple -Ene Reactions of Propenyl

More information

Supporting Information

Supporting Information Supporting Information The Contrasting Character of Early and Late Transition Metal Fluorides as Hydrogen Bond Acceptors Dan A. Smith,, Torsten Beweries, Clemens Blasius, Naseralla Jasim, Ruqia Nazir,

More information

SUPPORTING INFORMATION. Mechanistic Analysis of Water Oxidation Catalyzed by Mononuclear Copper in Aqueous Bicarbonate Solutions

SUPPORTING INFORMATION. Mechanistic Analysis of Water Oxidation Catalyzed by Mononuclear Copper in Aqueous Bicarbonate Solutions Electronic Supplementary Material (ESI) for Catalysis Science & Technology. This journal is The Royal Society of Chemistry 2014 draft of April 10, 2014 SUPPRTING INFRMATIN Mechanistic Analysis of Water

More information

RHF AND DFT STUDY OF THE MOLECULAR PROPERTIES OF THE MALARIA DRUG PROGUANIL IN DIFFERENT ENVIRONMENTS

RHF AND DFT STUDY OF THE MOLECULAR PROPERTIES OF THE MALARIA DRUG PROGUANIL IN DIFFERENT ENVIRONMENTS http://dx.doi.org/10.4314/bajopas.v7i2.13 Bayero Journal of Pure and Applied Sciences, 7(2): 64 68 Received: 2014 Accepted: 2014 ISSN 2006 6996 RHF AND DFT STUDY OF THE MOLECULAR PROPERTIES OF THE MALARIA

More information

Ethynylene-linked Figure-eight. Octaphyrin( ): Synthesis and. Characterization of Its Two Oxidation States

Ethynylene-linked Figure-eight. Octaphyrin( ): Synthesis and. Characterization of Its Two Oxidation States Supporting Information for Ethynylene-linked Figure-eight Octaphyrin(1.2.1.1.1.2.1.1): Synthesis and Characterization of Its Two Oxidation States Krushna Chandra Sahoo, Ϯ Marcin A. Majewski, Marcin Stępień,

More information

Phys. Chem. Chem. Phys.,

Phys. Chem. Chem. Phys., PAPER Cite this: Phys. Chem. Chem. Phys., 2014, 16, 13096 Specific rotation of monosaccharides: a global property bringing local information Bruno A. França and Clarissa O. da Silva* Received 26th March

More information

Raman and computational study of solvation and chemisorption of thiazole in silver hydrosol

Raman and computational study of solvation and chemisorption of thiazole in silver hydrosol This journal is (c) The Royal Society of Chemistry Electronic Supplementary Information Raman and computational study of solvation and chemisorption of thiazole in silver hydrosol Maurizio Muniz-Miranda,

More information

A Theoretical investigation of furan-alx 3, pyrrole- AlX 3 and thiophene-alx 3 (X = H, F, Cl, Br) interactions

A Theoretical investigation of furan-alx 3, pyrrole- AlX 3 and thiophene-alx 3 (X = H, F, Cl, Br) interactions ISSN 1984-6428 ONLINE www.orbital.ufms.br Vol 4 No. 4 October-December 2012 A Theoretical investigation of furan-alx 3, pyrrole- AlX 3 and thiophene-alx 3 (X = H, F, Cl, Br) interactions Mustapha Cherkaoui*

More information

Characterization of intermolecular interaction between Cl2 and HX (X=F, Cl and Br): An ab initio, DFT, NBO and AIM study

Characterization of intermolecular interaction between Cl2 and HX (X=F, Cl and Br): An ab initio, DFT, NBO and AIM study ICC Iranian Chemical Communication Payame Noor University Original Research Article http://icc.journals.pnu.ac.ir Characterization of intermolecular interaction between Cl2 and HX (X=F, Cl and Br): An

More information

Supporting Information

Supporting Information Supporting Information Ratiometric Fluorescent Sensor Based on Inhibition of Resonance for Detection of Cadmium in Aqueous Solution and Living Cells Lin Xue,, Guoping Li,, Qing Liu,,, Huanhuan Wang, Chun

More information

Asymmetric Redox-Annulation of Cyclic Amines. Supporting Information

Asymmetric Redox-Annulation of Cyclic Amines. Supporting Information Asymmetric Redox-Annulation of Cyclic Amines YoungKu Kang, Weijie Chen, Martin Breugst,, * and Daniel Seidel, * Department of Chemistry and Chemical Biology, Rutgers, The State University of New Jersey,

More information

Density Functional Theory Calculations of Rh-β-diketonato complexes

Density Functional Theory Calculations of Rh-β-diketonato complexes Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2014 Density Functional Theory Calculations of Rh-β-diketonato complexes J. Conradie a Electronic

More information

Supporting Information

Supporting Information Supporting Information Wiley-VCH 2008 69451 Weinheim, Germany Supporting Information A Belt-Shaped, Blue Luminescent and Semiconductive Covalent Organic Framework Shun Wan, a Jia Guo, a Jangbae Kim, b

More information

AN EXAMPLE REPORT. Cecil Dybowski List all names of people involved, along with addresses.

AN EXAMPLE REPORT. Cecil Dybowski List all names of people involved, along with  addresses. AN EXAMPLE REPORT by Cecil Dybowski (dybowski@udel.edu) List all names of people involved, along with email addresses. CHEMISTRY 446 Section XL Here you enter the section and group numbers. EXPERIMENT

More information

Observation of Guanidine-Carbon Dioxide Complexation in Solution and Its Role in Reaction of Carbon Dioxide and Propargylamines

Observation of Guanidine-Carbon Dioxide Complexation in Solution and Its Role in Reaction of Carbon Dioxide and Propargylamines Electronic Supplementary Material (ESI) for Catalysis Science & Technology. This journal is The Royal Society of Chemistry 2014 Observation of Guanidine-Carbon Dioxide Complexation in Solution and Its

More information

Department of Chemistry, Kansas State University, Manhattan, KS

Department of Chemistry, Kansas State University, Manhattan, KS An Efficient, Renormalized Self-Energy for Calculating the Electron Binding Energies of Closed-Shell Molecules and Anions J. V. ORTZ Department of Chemistry, Kansas State University, Manhattan, KS 66506-3701

More information

A Key n π* Interaction in N-Acyl Homoserine Lactones

A Key n π* Interaction in N-Acyl Homoserine Lactones A Key n π* Interaction in N-Acyl Homoserine Lactones Robert W. Newberry and Ronald T. Raines* Page Contents S1 Table of Contents S2 Experimental Procedures S3 Computational Procedures S4 Figure S1. 1 H

More information

The Interaction between Glycine and Carbon

The Interaction between Glycine and Carbon Org. Chem. J. 2010, 1, 44-49 The Interaction between Glycine and Carbon Nanostructure The Interaction between Glycine and Carbon Nanostructure Fereshteh Naderi*,a, Ali Karami b, Behjat Naderi b a Department

More information

Effect of Some Electron Donor and Electron Acceptor Groups on Stability of Complexes According to the Principle of HSAB

Effect of Some Electron Donor and Electron Acceptor Groups on Stability of Complexes According to the Principle of HSAB ISSN: 1304-7981 Number: 4, Year: 2014, Pages: 82-89 http://jnrs.gop.edu.tr Received: 31.01.2014 Accepted: 19.03.2014 Editors-in-Chief: Naim Çağman Area Editor: Yakup Budak Effect of Some Electron Donor

More information

A Computational Study of Oxiranyllithium

A Computational Study of Oxiranyllithium Lawrence M. Pratt* Department of Chemistry, Fisk University, 1000 17th Avenue North, Nashville, Tennessee 37208 B. Ramachandran Chemistry, College of Engineering & Science, Louisiana Tech University, Ruston,

More information

An Ab Initio Analysis of Charge Redistribution upon Isomerization of Retinal in Rhodopsin and Bacteriorhodopsin

An Ab Initio Analysis of Charge Redistribution upon Isomerization of Retinal in Rhodopsin and Bacteriorhodopsin An Ab Initio Analysis of Charge Redistribution upon Isomerization of Retinal in Rhodopsin and Bacteriorhodopsin BRITTANY CORN, SVETLANA A. MALINOVSKAYA Department of Physics & Engineering Physics, Stevens

More information

Theoretical Studies on Dicyanoanthracenes as Organic Semiconductor Materials: Reorganization Energy

Theoretical Studies on Dicyanoanthracenes as Organic Semiconductor Materials: Reorganization Energy Theoretical Studies on Dicyanoanthracenes: Reorganization Energy Bull. Korean Chem. Soc. 00, Vol. 3, No. 49 DOI 0.0/bkcs.00.3..49 Theoretical Studies on Dicyanoanthracenes as Organic Semiconductor Materials:

More information

Symmetrizer: Algorithmic Determination of Point Groups in Nearly Symmetric Molecules

Symmetrizer: Algorithmic Determination of Point Groups in Nearly Symmetric Molecules WWW.C-CHEM.ORG SOFTWARE NEWS AND UPDATES Symmetrizer: Algorithmic Determination of Point Groups in Nearly Symmetric Molecules R. Jeffrey Largent, [a] William F. Polik,* [a] and J. R. Schmidt [b] Symmetry

More information

Regular Article. Design and Synthesis of A Novel Bis-Benzimidazolyl Podand As a Responsive Chemosensors for Anions

Regular Article. Design and Synthesis of A Novel Bis-Benzimidazolyl Podand As a Responsive Chemosensors for Anions Regular Article ORGANIC CHEMISTRY RESEARCH Published by the Iranian Chemical Society www.orgchemres.org Org. Chem. Res., Vol. 1, No. 1, 6-11, September 2015. Design and Synthesis of A Novel Bis-Benzimidazolyl

More information

Electronic and transport properties of carbon nanotube peapods

Electronic and transport properties of carbon nanotube peapods PHYSICAL REVIEW B 67, 115401 2003 Electronic and transport properties of carbon nanotube peapods A. Rochefort École Polytechnique de Montréal, Département de génie physique, Montréal, (Qué) Canada H3C

More information

Controlling the emission of blue- green Iridium (III) phosphorescent emitters

Controlling the emission of blue- green Iridium (III) phosphorescent emitters Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C. This journal is The Royal Society of Chemistry 2016 Controlling the emission of blue- green Iridium (III) phosphorescent emitters

More information

Application of graph theory and topological models for the determination of fundamentals of the aromatic character of pi-conjugated hydrocarbons*

Application of graph theory and topological models for the determination of fundamentals of the aromatic character of pi-conjugated hydrocarbons* Pure Appl. Chem., Vol. 84, No. 4, pp. 1069 1088, 2012. http://dx.doi.org/10.1351/pac-con-11-11-20 2012 IUPAC, Publication date (Web): 19 March 2012 Application of graph theory and topological models for

More information

Formation of p-coupled organic wire on the Si(0 0 1)[2 1] surface

Formation of p-coupled organic wire on the Si(0 0 1)[2 1] surface Chemical Physics Letters 400 (2004) 347 352 www.elsevier.com/locate/cplett Formation of p-coupled organic wire on the (0 0 1)[2 1] surface Alain Rochefort *, Alexandre Beausoleil Département de génie Physique

More information

Supplementary data. Laboratoire Matière Molle et Chimie, UMR 7167 ESPCI-CNRS, Ecole Supérieure de Physique et de Chimie

Supplementary data. Laboratoire Matière Molle et Chimie, UMR 7167 ESPCI-CNRS, Ecole Supérieure de Physique et de Chimie Electronic Supplementary Material (ESI) for Polymer Chemistry. This journal is The Royal Society of Chemistry 2016 Copyright The Royal Society of Chemistry, 1998 Supplementary data Coordination and Catalysis

More information

Extrapolation of water and formaldehyde harmonic and anharmonic frequencies to the B3LYP/CBS limit using polarization consistent basis sets

Extrapolation of water and formaldehyde harmonic and anharmonic frequencies to the B3LYP/CBS limit using polarization consistent basis sets Extrapolation of water and formaldehyde harmonic and anharmonic frequencies to the B3LYP/CBS limit using polarization consistent basis sets Aneta Buczek, Teobald Kupka, Malgorzata A. Broda To cite this

More information

Electronic Supplementary Information

Electronic Supplementary Information Electronic Supplementary Material (ESI) for Journal of Materials Chemistry B. This journal is The Royal Society of Chemistry 2016 Electronic Supplementary Information Aggregation induced emission enhancement

More information

Density Functional Study of Cationic and Anionic Ag m Cu n (m + n 5) Clusters

Density Functional Study of Cationic and Anionic Ag m Cu n (m + n 5) Clusters Commun. Theor. Phys. 57 (2012) 452 458 Vol. 57, No. 3, March 15, 2012 Density Functional Study of Cationic and Anionic Ag m Cu n (m + n 5) Clusters ZHAO Shuang ( Ï), 1 LU Wei-Wei ( åå), 1 REN Yun-Lai (

More information

Statistical properties of spectra of chloronaphthalenes

Statistical properties of spectra of chloronaphthalenes J Math Chem (2013) 51:857 867 DOI 10.1007/s10910-012-0117-4 ORIGINAL PAPER Statistical properties of spectra of chloronaphthalenes Dorota Bielińska-W aż Piotr W aż Timothy Clark Tomasz Puzyn Łukasz Pepłowski

More information

DFT study of solvent effects on tautomerization of 4-(2- thiazolylazo)-resorcinol

DFT study of solvent effects on tautomerization of 4-(2- thiazolylazo)-resorcinol International Journal of the Physical Sciences Vol. 6(24), pp. 5726-5730, 16 October, 2011 Available online at http://www.academicjournals.org/ijps DOI: 10.5897/IJPS11.982 ISSN 1992-1950 2011 Academic

More information

Conformational analysis of flephedrone using quantum mechanical models

Conformational analysis of flephedrone using quantum mechanical models J Mol Model (2013) 19:1451 1458 DOI 10.1007/s00894-012-1673-z ORIGINAL PAPER Conformational analysis of flephedrone using quantum mechanical models Wojciech Kolodziejczyk & Jerzy Jodkowski & Tiffani M.

More information

Theorical study of the thermal decomposition mechanism of phenylperoxy radical.

Theorical study of the thermal decomposition mechanism of phenylperoxy radical. Theorical study of the thermal decomposition mechanism of phenylperoxy radical. B. Sirjean (1), M.F. Ruiz-Lopez (1)*, P.A. Glaude (2), F. Battin-Leclerc (2), R. Fournet (2) (1) Equipe de Chimie et Biochimie

More information

University of Groningen

University of Groningen University of Groningen Band electronic structure of one- and two-dimensional pentacene molecular crystals Haddon, R.C.; Chi, X.; Itkis, M.E.; Anthony, J.E.; Eaton, D.L.; Siegrist, T.; Mattheus, C.C.;

More information

Simulation of Electronic and Geometric Degrees of Freedom Using a kink-based Path Integral Formulation: Application to Molecular Systems

Simulation of Electronic and Geometric Degrees of Freedom Using a kink-based Path Integral Formulation: Application to Molecular Systems Dominican University of California Dominican Scholar Collected Faculty and Staff Scholarship Faculty and Staff Scholarship 2005 Simulation of Electronic and Geometric Degrees of Freedom Using a kink-based

More information

Ödön Farkas a) and H. Bernhard Schlegel Department of Chemistry, Wayne State University, Detroit, Michigan 48202

Ödön Farkas a) and H. Bernhard Schlegel Department of Chemistry, Wayne State University, Detroit, Michigan 48202 JOURNAL OF CHEMICAL PHYSICS VOLUME 109, NUMBER 17 1 NOVEMBER 1998 Methods for geometry optimization of large molecules. I. An O N 2 algorithm for solving systems of linear equations for the transformation

More information

Computational and Theoretical Chemistry

Computational and Theoretical Chemistry Computational and Theoretical Chemistry 976 (2011) 148 152 Contents lists available at SciVerse ScienceDirect Computational and Theoretical Chemistry journal homepage: www.elsevier.com/locate/comptc Computational

More information

Dissociation of Acetone Radical Cation (CHCOCH

Dissociation of Acetone Radical Cation (CHCOCH + 3+ Article Subscriber access provided by Wayne State University 3 Dissociation of Acetone Radical Cation (CHCOCH # 3 3 CHCO + CH): An Ab Initio Direct Classical Trajectory Study of the Energy Dependence

More information

DENSITY FUNCTIONAL THEORY STUDIES ON IR SPECTRA OF THE TRIPHENYLENE DERIVATIVES. A SCALED QUANTUM MECHANICAL FORCE FIELD APPROACH

DENSITY FUNCTIONAL THEORY STUDIES ON IR SPECTRA OF THE TRIPHENYLENE DERIVATIVES. A SCALED QUANTUM MECHANICAL FORCE FIELD APPROACH Vol. 98 (2000) ACTA PHYSICA POLONICA A No. 5 Proceedings of the International Conference "Condensed Matter Physics", Jaszowiec 2000 DENSITY FUNCTIONAL THEORY STUDIES ON IR SPECTRA OF THE TRIPHENYLENE DERIVATIVES.

More information

Silicon Atom Substitution Enhances Interchain Packing in a Thiophene-Based Polymer System

Silicon Atom Substitution Enhances Interchain Packing in a Thiophene-Based Polymer System Silicon Atom Substitution Enhances Interchain Packing in a Thiophene-Based Polymer System By Hsiang-Yu Chen, Jianhui Hou, Amy E. Hayden, Hoichang Yang, K. N. Houk, and Yang Yang* Silole-containing organic

More information

ЖУРНАЛ СТРУКТУРНОЙ ХИМИИ Том 51, 2 Март апрель С

ЖУРНАЛ СТРУКТУРНОЙ ХИМИИ Том 51, 2 Март апрель С ЖУРНАЛ СТРУКТУРНОЙ ХИМИИ 2010. Том 51, 2 Март апрель С. 266 271 UDC 547-32;544.122;544.176;539.19 CHARACTERIZATION AND STEREOCHEMISTRY OF ALKYL 2-CHLORO- 3-FORMYLACRYLATES: EXPERIMENTAL NMR AND THEORETICAL

More information

Insight into Reaction Mechanism of Sirtuins via Molecular Simulation and Density Functional Theory Study

Insight into Reaction Mechanism of Sirtuins via Molecular Simulation and Density Functional Theory Study CHEM. RES. CHINESE UNIVERSITIES 2010, 26(5), 833 837 Insight into Reaction Mechanism of Sirtuins via Molecular Simulation and Density Functional Theory Study ZHAO Yong-shan 1,3, HOU Rui-zhe 2, ZHANG Hong-xing

More information

GenLocDip. A program to calculate local electric dipole moments via Atoms-In-Molecules (AIM) analysis. Lynn Groß

GenLocDip. A program to calculate local electric dipole moments via Atoms-In-Molecules (AIM) analysis. Lynn Groß GenLocDip A program to calculate local electric dipole moments via Atoms-In-Molecules (AIM) analysis Lynn Groß Version 0.4 April 30, 2016 Contents 1 Introduction 3 2 Theory 3 3 Installation 4 4 How to

More information

Computational study on the role of residue Arg166 in alkaline phosphatases

Computational study on the role of residue Arg166 in alkaline phosphatases The Free Internet Journal for Organic Chemistry Paper Archive for Organic Chemistry Arkivoc 2018, part ii, 114-121 Computational study on the role of residue Arg166 in alkaline phosphatases Gabriela L.

More information

Conformation-specific infrared and ultraviolet spectroscopy of tyrosine-based protonated dipeptides

Conformation-specific infrared and ultraviolet spectroscopy of tyrosine-based protonated dipeptides THE JOURNAL OF CHEMICAL PHYSICS 127, 154322 2007 Conformation-specific infrared and ultraviolet spectroscopy of tyrosine-based protonated dipeptides Jaime A. Stearns, a Monia Guidi, Oleg V. Boyarkin, and

More information

O,O -Disubstituted N,N -Dihydroxynaphthalenediimides (DHNDI): First principles-designed organic building blocks for materials science

O,O -Disubstituted N,N -Dihydroxynaphthalenediimides (DHNDI): First principles-designed organic building blocks for materials science , -Disubstituted N,N -Dihydroxynaphthalenediimides (DHNDI): First principles-designed organic building blocks for materials science Eric Assen B. Kantchev [a] *, Huei Shuan Tan, [a] Tyler B. Norsten [a]

More information

DFT studies of COOH tip-functionalized zigzag and armchair single wall carbon nanotubes

DFT studies of COOH tip-functionalized zigzag and armchair single wall carbon nanotubes J Mol Model (2012) 18:2241 2246 DOI 10.1007/s00894-011-1242-x ORIGINAL PAPER DFT studies of COOH tip-functionalized zigzag and armchair single wall carbon nanotubes Elżbieta Chełmecka & Karol Pasterny

More information

Diferrocenyl tosyl hydrazone with an ultrastrong NH Fe hydrogen bond as double click switch

Diferrocenyl tosyl hydrazone with an ultrastrong NH Fe hydrogen bond as double click switch Electronic Supplementary Material (ESI) for ChemComm. This journal is The Royal Society of Chemistry 2014 Diferrocenyl tosyl hydrazone with an ultrastrong NH Fe hydrogen bond as double click switch Christoph

More information

Theoretical Prediction of the Basic Helix Types in a,b-hybrid Peptides

Theoretical Prediction of the Basic Helix Types in a,b-hybrid Peptides Carsten Baldauf Robert Günther Hans-Jörg Hofmann nstitute of Biochemistry, Faculty of Biosciences, Pharmacy and Psychology, University of Leipzig, Brüderstrasse 34, D-04103 Leipzig, Germany Theoretical

More information

Structure and conformational analysis of CFC-113 by density functional theory calculations and FTIR spectroscopy

Structure and conformational analysis of CFC-113 by density functional theory calculations and FTIR spectroscopy Journal of Molecular Spectroscopy 243 (2007) 142 147 www.elsevier.com/locate/jms Structure and conformational analysis of CFC-113 by density functional theory calculations and FTIR spectroscopy Karine

More information

Theoretical study of isolated dangling bonds, dangling bond wires, and dangling bond clusters on a H : Si(001)-(2x1) surface

Theoretical study of isolated dangling bonds, dangling bond wires, and dangling bond clusters on a H : Si(001)-(2x1) surface Purdue University Purdue e-pubs Birck and NCN Publications Birck Nanotechnology Center uly 2007 Theoretical study of isolated dangling bonds, dangling bond wires, and dangling bond clusters on a H : Si(001)-(2x1)

More information

Supporting Information

Supporting Information Supporting Information Wiley-VC 2007 69451 Weinheim, Germany From a Stable Silylene to a Mixed-Valent Disiloxane and an Isolable Silaformamide-Borane Complex with Considerable Silicon-Oxygen Double Bond

More information

What is the Minimum Number of Water Molecules Required to Dissolve a Potassium Chloride Molecule?

What is the Minimum Number of Water Molecules Required to Dissolve a Potassium Chloride Molecule? What is the Minimum Number of Water Molecules Required to Dissolve a Potassium Chloride Molecule? ANIK SEN, BISHWAJIT GANGULY Analytical Science Discipline, Central Salt and Marine Chemicals Research Institute

More information

Electron Affinities of Selected Hydrogenated Silicon Clusters (Si x H y, x ) 1-7, y ) 0-15) from Density Functional Theory Calculations

Electron Affinities of Selected Hydrogenated Silicon Clusters (Si x H y, x ) 1-7, y ) 0-15) from Density Functional Theory Calculations J. Phys. Chem. A 2000, 104, 6083-6087 6083 Electron Affinities of Selected Hydrogenated Silicon Clusters (Si x H y, x ) 1-7, y ) 0-15) from Density Functional Theory Calculations Mark T. Swihart Department

More information

The Si-doped planar tetracoordinate carbon (ptc) unit CAl 3 Si could be. used as a building block or inorganic ligand during cluster-assembly

The Si-doped planar tetracoordinate carbon (ptc) unit CAl 3 Si could be. used as a building block or inorganic ligand during cluster-assembly The Si-doped planar tetracoordinate carbon (ptc) unit CAl 3 Si could be used as a building block or inorganic ligand during cluster-assembly Supporting Information. Li-ming Yang, Yi-hong Ding*, Chia-chung

More information

Computation of Large Systems with an Economic Basis Set: Structures and Reactivity Indices of Nucleic Acid Base Pairs from Density Functional Theory

Computation of Large Systems with an Economic Basis Set: Structures and Reactivity Indices of Nucleic Acid Base Pairs from Density Functional Theory Computation of Large Systems with an Economic Basis Set: Structures and Reactivity Indices of Nucleic Acid Base Pairs from Density Functional Theory W. J. FAN, 1 R. Q. ZHANG, 1 SHUBIN LIU 2,3 1 Center

More information

Oxygen oxygen bond dissociation enthalpies of di-tert-butyl peroxide and di-trifluoromethyl peroxide

Oxygen oxygen bond dissociation enthalpies of di-tert-butyl peroxide and di-trifluoromethyl peroxide Journal of Molecular Structure: THEOCHEM 729 (2005) 223 227 www.elsevier.com/locate/theochem Oxygen oxygen bond dissociation enthalpies of di-tert-butyl peroxide and di-trifluoromethyl peroxide Filipe

More information

PCCP Accepted Manuscript

PCCP Accepted Manuscript PCCP Accepted Manuscript This is an Accepted Manuscript, which has been through the Royal Society of Chemistry peer review process and has been accepted for publication. Accepted Manuscripts are published

More information

Comment on Doubly hybrid density functional xdh-pbe0 from a parameter-free. global hybrid model PBE0 [J. Chem. Phys. 136, (2012)]

Comment on Doubly hybrid density functional xdh-pbe0 from a parameter-free. global hybrid model PBE0 [J. Chem. Phys. 136, (2012)] Comment on Doubly hybrid density functional xdh-pbe0 from a parameter-free global hybrid model PBE0 [J. Chem. Phys. 136, 174103 (2012)] Manoj K. Kesharwani, 1 Sebastian Kozuch, 2,* and Jan M.L. Martin

More information

Supporting Information

Supporting Information Supporting Information Gas-Phase Formation of the Disilavinylidene (H 2 SiSi) Transient Tao Yang +, Beni B. Dangi +, Ralf I. Kaiser,* Kang-Heng Chao, Bing-Jian Sun, Agnes H. H. Chang,* Thanh Lam Nguyen,

More information

A microwave spectroscopic and quantum chemical study of propa-1,2-dienyl selenocyanate (H 2 QCQCHSeCRN) and cyclopropyl selenocyanate (C 3 H 5 SeCRN)w

A microwave spectroscopic and quantum chemical study of propa-1,2-dienyl selenocyanate (H 2 QCQCHSeCRN) and cyclopropyl selenocyanate (C 3 H 5 SeCRN)w PAPER www.rsc.org/pccp Physical Chemistry Chemical Physics A microwave spectroscopic and quantum chemical study of propa-1,2-dienyl selenocyanate (H 2 QCQCHSeCRN) and cyclopropyl selenocyanate (C 3 H 5

More information

The Hoffmann-Schiff dichotomy: on the reaction between chloral and amines

The Hoffmann-Schiff dichotomy: on the reaction between chloral and amines Issue in onor of Drs. Cynthia A. and Bruce E. Maryanoff ARKIVC 2010 (viii) 278-284 The offmann-schiff dichotomy: on the reaction between chloral and amines Linda M. Mascavage, a John Tierney, b Philip

More information

Materials. 1 / Synthesis of ionic organocatalysts: General procedure and Characterizations S2

Materials. 1 / Synthesis of ionic organocatalysts: General procedure and Characterizations S2 Coralie Thomas,, Anne Milet, Frédéric Peruch, and Brigitte Bibal, * Université de Bordeaux, UMR CNRS 5255, 351 cours de la Libération, 33405 Talence, France. Université de Bordeaux, LCPO, UMR 5629, F-33600

More information

Hydrogen Evolution with Nanoengineered ZnO Interfaces Decorated by a Beetroot Extract and a Hydrogenase Mimic

Hydrogen Evolution with Nanoengineered ZnO Interfaces Decorated by a Beetroot Extract and a Hydrogenase Mimic Electronic Supplementary Material (ESI) for Sustainable Energy & Fuels. This journal is The Royal Society of Chemistry 2017 1 Supporting Information Hydrogen Evolution with Nanoengineered ZnO Interfaces

More information

Effects of Solvent Polarity on Solvation Free Energy, Dipole Moment, Polarizability, Hyperpolarizability and Molecular Properties of Metronidazole

Effects of Solvent Polarity on Solvation Free Energy, Dipole Moment, Polarizability, Hyperpolarizability and Molecular Properties of Metronidazole Bangladesh Pharmaceutical Journal 19(1): 9-14, 2016 Effects of Solvent Polarity on Solvation Free Energy, Dipole Moment, Polarizability, Hyperpolarizability and Molecular Properties of Metronidazole Mohammad

More information

A Homologous Series of Co, Rh, and Ir Metalloradicals

A Homologous Series of Co, Rh, and Ir Metalloradicals Supporting Information for A Homologous Series of Co, Rh, and Ir Metalloradicals Ayumi Takaoka, and Jonas C. Peters Figure 1. 1 H NMR spectrum of {[SiP ipr 3]Co(PMe 3 )}BAr F 4 (1). Figure 2. NMR spectra

More information

Supporting information. A fluorescent organic cage for picric acid detection

Supporting information. A fluorescent organic cage for picric acid detection Electronic Supplementary Material (ESI) for Chemical Communications. This journal is The Royal Society of Chemistry 2014 Supporting information A fluorescent organic cage for picric acid detection KoushikAcharyya

More information

Evidences for a new Ultraviolet Absorption Band of the FSO 3 Radical

Evidences for a new Ultraviolet Absorption Band of the FSO 3 Radical Z. Phys. Chem. 221 (2007) 897 909 / DOI 10.1524/zpch.2007.221.7.897 by Oldenbourg Wissenschaftsverlag, München Evidences for a new Ultraviolet Absorption Band of the FSO 3 Radical By C. J. Cobos anda.e.croce

More information

Kinetics of Singlet Oxygen Release from Endoperoxides of 2-Pyridone Derivatives

Kinetics of Singlet Oxygen Release from Endoperoxides of 2-Pyridone Derivatives Kinetics of Singlet Oxygen Release from Endoperoxides of 2-Pyridone Derivatives A Major Qualifying Project Report: submitted to the Faculty of the WORCESTER POLYTECHNIC INSTITUTE in partial fulfillment

More information

HYDROXYCARBOXYLIC ACIDS IN CHIRAL RECOGNITION: MODELING THE AMINE - HYDROXYCARBOXYLIC ACID INTERACTIONS*

HYDROXYCARBOXYLIC ACIDS IN CHIRAL RECOGNITION: MODELING THE AMINE - HYDROXYCARBOXYLIC ACID INTERACTIONS* COMPUTATIONAL METHODS IN SCIENCE AND TECHNOLOGY 9(1-2), 45-65 (2003) HYDROXYCARBOXYLIC ACIDS IN CHIRAL RECOGNITION: MODELING THE AMINE - HYDROXYCARBOXYLIC ACID INTERACTIONS* 1 Quantum Chemistry Group,

More information

Sky-blue Thermally Activated Delayed Fluorescence Material Employing Diphenylethyne Acceptor for Organic Light-Emitting Diode Application

Sky-blue Thermally Activated Delayed Fluorescence Material Employing Diphenylethyne Acceptor for Organic Light-Emitting Diode Application Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C. This journal is The Royal Society of Chemistry 2017 Supporting Information Sky-blue Thermally Activated Delayed Fluorescence

More information

Following Reaction Pathways Using a Damped Classical Trajectory Algorithm

Following Reaction Pathways Using a Damped Classical Trajectory Algorithm J. Phys. Chem. A 2002, 106, 165-169 165 Following Reaction Pathways Using a Damped Classical Trajectory Algorithm H. P. Hratchian and H. B. Schlegel* Department of Chemistry and Institute for Scientific

More information

A COMPARISON BETWEEN POLYETHYLENEIMINE AND TRIETHANOLAMINE AS COMPLEXING AGENTS FOR PbS: THEORETICAL PERSPECTIVES

A COMPARISON BETWEEN POLYETHYLENEIMINE AND TRIETHANOLAMINE AS COMPLEXING AGENTS FOR PbS: THEORETICAL PERSPECTIVES Chalcogenide Letters Vol. 10, No. 12, December 2013, p.555-564 A COMPARISON BETWEEN POLYETHYLENEIMINE AND TRIETHANOLAMINE AS COMPLEXING AGENTS FOR PbS: THEORETICAL PERSPECTIVES ANED DE LEON *, F. ROCHA-ALONSO,

More information

Theoretical Investigation of Inner and Outer Surface Interaction of H 2

Theoretical Investigation of Inner and Outer Surface Interaction of H 2 BIOSCIENCES BIOTECHNOLOGY RESEARCH ASIA, August 2014. Vol. 11(2), 829-837 Theoretical Investigation of Inner and Outer Surface Interaction of and Cl 2 Adsorption with C20 (cage) Fullerene Hassan Akbari*,

More information

Conformational Analysis of Cyclopropyl Methyl Ketone

Conformational Analysis of Cyclopropyl Methyl Ketone ANALYSIS OF CYCLOPROPYL METHYL KETONE 114 Conformational Analysis of Cyclopropyl Methyl Ketone Laura Mikle Faculty Sponsor: Dr. Ressano DeSouza-Machado, Department of Chemistry ABSTRACT The study examines

More information