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

Size: px
Start display at page:

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

Transcription

1 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... 2 Cartesian Coordinates and properties of C 3 H Cartesian Coordinates and properties of C 5 H Cartesian Coordinates and properties of C 7 H Cartesian Coordinates and properties of C 9 H Cartesian Coordinates and properties of C 11 H Cartesian Coordinates and properties of C 13 H Cartesian Coordinates and properties of C 15 H Cartesian Coordinates and properties of C 14 H 30 B (left) Cartesian Coordinates and properties of C 14 H 30 B (right) All cartesian coordinates are given in atomic units (bohr), total energies in Hartree (E h ), and zero field splitting parameters as well as magnetic anisotropies in cm 1. Expectation values of the square of the spin operator (S 2 ) are given in atomic units (h/2π). For convenience we give the conversion factor to SI units: 1 bohr = * m 1 E h = * 10 3 kj mol 1 1 cm 1 = * 10 2 kj mol 1 h/(2π) = * J s 1

2 Computational Details The geometries of the molecular structures were optimized using density functional theory with the B3LYP hybrid functional [1 4] and polaritzed valence triple zeta (TZVP) basis sets [5]. The density functional calculations were performed with a program developed in-house [6] and built upon the integral-direct TURBOMOLE engine [7, 8]. For the geometry relaxation steps the Berny algorithm [9] as implemented in the program GAUSSIAN03 [10] was used. The spin-dipolar contribution to the magnetic anisotropy and zero field splitting tensor is a first-order property which can be expressed as a two-electron expectation value. This needs the two-particle spin density matrix which was originally derived by McWeeney and Mizuno [11] who showed that for one-determinant wave functions the two-particle spin density matrix can be constructed from the one-particle one. More specifically, the magnetic anisotropy tensor M is given by [12] (κ,λ = x,y,z ) M κλ = g 2 e 2c 2 Γ S ' µν,ρσ χ r1 µ ( )χ r2 ρ ( ) δ κλ 3 r 3κ λ r 12 χ r ν ( 1 )χ r2 σ ( )dr 1 dr 2 (1) µ,ν,ρ,σ where the prime at the integral sign indicates that the singularity at r 12 = 0 is excluded (this makes M traceless). In our calculations we used the g value of the free electron g e = The two-particle spin density matrix is then expressed through the one-particle spin densities (this only holds for single Slater determinant wave functions [11]) S Γ µν,ρσ = P µν S P ρσ S P µσ S P ρν S (2) where P µν S = P µν α P µν β are the elements of the difference of the alpha and beta density oneparticle density matrices. The zero field splitting tensor can be easily obtained from the magnetic anisotropy 1 D = S S 1 2 ( ) M (3) as explained in detail in Ref. [12]. For the triplets (S=1) investigated in this manuscript, D = 2M. For the doublets, the prefactor is undefined (division by zero) but M = 0 if computed from a pure spin wave function. Note that even for doublets, a nonzero M may be obtained from a wave function that is spin contaminated (still, D is undefined). A spin-restricted (high-spin) Kohn-Sham wave function is a Slater determinant built from a 2

3 set of doubly occupied orbitals, augmented by one or more singly occupied (spin-up) orbitals. In this case the one-particle spin density matrix only depends on the coefficients the singly occupied MOs φ x P S µν = C C. (4) x µx νx (the sum goes over the singly occupied orbitals only). This determinant is a pure spin function with S = n 2, n being the number of singly occupied orbitals. In the special case n=1, it is easy to see that all elements of the two-particle spin density matrix vanish (thus M = 0 ): S Γ µν,ρσ = P µν S P ρσ S P µσ S P ρν S = C ( C ) C µx νx Cρx σx ( ) Cµx ( C ) C σx Cρx νx ( ) = 0. (5) The singly occupied orbitals used to calculate the spin density matrix need not come from a spin-restricted calculation: if one starts from a spin-unrestricted calculation with a given expectation value S z = n 2, then in most cases there are exactly n natural orbitals with occupation number close to unity, and one can take these to define a one-particle spin density according to Eq. (4), using then Eq. (2) to define the two-particle density matrix ( quasi-restricted approach). In all cases investigated in this communication, the resulting magnetic anisotropy or ZFS tensors were very similar to those obtained from the selfconsistent orbitals of a spin-restricted calculation. 3

4 References for the Computational Details section [1] P. J. Stephens, F. J. Devlin, C. F. Chabalowski, M. J. Frisch, J. Phys. Chem. 1994, 45, [2] A. D. Becke, J. Chem. Phys. 1993, 98, [3] A. D. Becke, Phys. Rev. A 1988, 38, [4] C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, [5] A. Schäfer, C. Huber, R. Ahlrichs, J. Chem. Phys. 1994, 100, [6] C. van Wüllen, Chem. Phys. Lett. 1994, 219, [7] R. Ahlrichs, M. Häser, J. Comput. Chem. 1989, 10, [8] R. Ahlrichs, M. Bär, M. Häser, H. Horn, C. Kölmel, Chem. Phys. Lett. 1989, 162, [9] C. Y. Peng, P. Y. Ayala, H. B. Schlegel, M. J. Frisch, J. Comput. Chem. 1996, 17, [10] 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, 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, and J. A. Pople, Gaussian 03, Revision C.02. Gaussian, Inc., Wallingford, CT, [11] R. McWeeny, Y. Mizuno, Proc. R. Soc. Lon. Ser. A 1961, 259, [12] S. Schmitt, P. Jost, C. van Wüllen, J. Chem. Phys. 2011, 134,

5 Triplet C 3 H 6 Total energy: E h S 2 expectation value: c h h c h h c h h Spin-dipolar contribution to ZFS tensor (cm 1 ) from spin-unrestricted calculation X Y Z Spin-dipolar contribution to ZFS tensor (cm 1 ) from quasi-restricted calculation X Y Z

6 Triplet C 5 H 10 Total energy: E h S 2 expectation value: c h h c h h c h h c h h c h h Spin-dipolar contribution to ZFS tensor (cm 1 ) from spin-unrestricted calculation X Y Z Spin-dipolar contribution to ZFS tensor (cm 1 ) from quasi-restricted calculation X Y Z

7 Triplet C 7 H 14 Total energy: E h S 2 expectation value: c h h c h h c h h c h h c h h c h h c h h Spin-dipolar contribution to ZFS tensor (cm 1 ) from spin-unrestricted calculation X Y Z Spin-dipolar contribution to ZFS tensor (cm 1 ) from quasi-restricted calculation X Y Z

8 Triplet C 9 H 18 Total energy: E h S 2 expectation value: c c h h c h h c h h c h h c h h c h h c h h c h h h h Spin-dipolar contribution to ZFS tensor (cm 1 ) from spin-unrestricted calculation X Y Z Spin-dipolar contribution to ZFS tensor (cm 1 ) from quasi-restricted calculation X Y Z

9 Triplet C 11 H 22 Total energy: E h S 2 expectation value: c c h h c h h c h h c h h c h h c h h c h h c h h h h c h h c h h Spin-dipolar contribution to ZFS tensor (cm 1 ) from spin-unrestricted calculation X Y Z Spin-dipolar contribution to ZFS tensor (cm 1 ) from quasi-restricted calculation X Y Z

10 Triplet C 13 H 26 Total energy: E h S 2 expectation value: c c h h c h h c h h c h h c h h c h h c h h c h h h h c h h c h h c h h c h h 10

11 Spin-dipolar contribution to ZFS tensor (cm 1 ) from spin-unrestricted calculation X Y Z Spin-dipolar contribution to ZFS tensor (cm 1 ) from quasi-restricted calculation X Y Z

12 Triplet C 15 H 30 Total energy: E h S 2 expectation value: c c h h c h h c h h c h h c h h c h h c h h c h h h h c h h c h h c h h c h h c h h c h h 12

13 Spin-dipolar contribution to ZFS tensor (cm 1 ) from spin-unrestricted calculation X Y Z Spin-dipolar contribution to ZFS tensor (cm 1 ) from quasi-restricted calculation X Y Z

14 Doublet C 14 H 30 B (left) -- first carbon of C 15 H 30 substituted by boron -- Total energy: E h S 2 expectation value: b c h h c h h c h h c h h c h h c h h c h h c h h h h c h h c h h c h h c h h c h h c h h Note: this geometry is not optimized. The coordinates are taken from the optimized geometry of triplet C 15 H 30 14

15 Spin-dipolar contribution to magnetic anisotropy tensor (cm 1 ) from spinunrestricted calculation X Y Z Spin-dipolar contribution to magnetic anisotropy tensor (cm 1 ) from quasi-restricted calculation X Y Z

16 Doublet C 14 H 30 B (right) -- last carbon of C 15 H 30 substituted by boron -- Total energy: E h S 2 expectation value: c c h h c h h c h h c h h c h h c h h c h h c h h h h c h h c h h c h h c h h c h h b h h Note: this geometry is not optimized. The coordinates are taken from the optimized geometry of triplet C 15 H 30 16

17 Spin-dipolar contribution to magnetic anisotropy tensor (cm 1 ) from spinunrestricted calculation X Y Z Spin-dipolar contribution to magnetic anisotropy tensor (cm 1 ) from quasi-restricted calculation X Y Z

A dominant homolytic O-Cl bond cleavage with low-spin triplet-state Fe(IV)=O formed is revealed in the mechanism of heme-dependent chlorite dismutase

A dominant homolytic O-Cl bond cleavage with low-spin triplet-state Fe(IV)=O formed is revealed in the mechanism of heme-dependent chlorite dismutase Supplementary Information to: A dominant homolytic O-Cl bond cleavage with low-spin triplet-state Fe(IV)=O formed is revealed in the mechanism of heme-dependent chlorite dismutase Shuo Sun, Ze-Sheng Li,

More information

3,4-Ethylenedioxythiophene (EDOT) and 3,4- Ethylenedioxyselenophene (EDOS): Synthesis and Reactivity of

3,4-Ethylenedioxythiophene (EDOT) and 3,4- Ethylenedioxyselenophene (EDOS): Synthesis and Reactivity of Supporting Information 3,4-Ethylenedioxythiophene (EDOT) and 3,4- Ethylenedioxyselenophene (EDOS): Synthesis and Reactivity of C α -Si Bond Soumyajit Das, Pradip Kumar Dutta, Snigdha Panda, Sanjio S. Zade*

More information

Supplementary information

Supplementary information Supplementary information doi: 10.1038/nchem.287 A Potential Energy Surface Bifurcation in Terpene Biosynthesis Young J. Hong and Dean J. Tantillo* Department of Chemistry, University of California, Davis,

More information

Decomposition!of!Malonic!Anhydrides. Charles L. Perrin,* Agnes Flach, and Marlon N. Manalo SUPPORTING INFORMATION

Decomposition!of!Malonic!Anhydrides. Charles L. Perrin,* Agnes Flach, and Marlon N. Manalo SUPPORTING INFORMATION S1 Decomposition!of!Malonic!Anhydrides Charles L. Perrin,* Agnes Flach, and Marlon N. Manalo SUPPORTING INFORMATION Complete Reference 26: M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M.

More information

Planar Pentacoordinate Carbon in CAl 5 + : A Global Minimum

Planar Pentacoordinate Carbon in CAl 5 + : A Global Minimum Supporting Information: Planar Pentacoordinate Carbon in CAl 5 + : A Global Minimum Yong Pei, Wei An, Keigo Ito, Paul von Ragué Schleyer, Xiao Cheng Zeng * Department of Chemistry and Nebraska Center for

More information

Truong Ba Tai, Long Van Duong, Hung Tan Pham, Dang Thi Tuyet Mai and Minh Tho Nguyen*

Truong Ba Tai, Long Van Duong, Hung Tan Pham, Dang Thi Tuyet Mai and Minh Tho Nguyen* Supplementary Information: A Disk-Aromatic Bowl Cluster B 30 : Towards Formation of Boron Buckyballs Truong Ba Tai, Long Van Duong, Hung Tan Pham, Dang Thi Tuyet Mai and Minh Tho Nguyen* The file contains

More information

Methionine Ligand selectively promotes monofunctional adducts between Trans-EE platinum anticancer drug and Guanine DNA base

Methionine Ligand selectively promotes monofunctional adducts between Trans-EE platinum anticancer drug and Guanine DNA base Supplementary Material (ESI) for Chemical Communications This journal is The Royal Society of Chemistry 2010 Supplementary Information Methionine Ligand selectively promotes monofunctional adducts between

More information

SUPPORTING INFORMATION

SUPPORTING INFORMATION SUPPORTING INFORMATION Highly Luminescent Tetradentate Bis-Cyclometalated Platinum Complexes: Design, Synthesis, Structure, Photophysics, and Electroluminescence Application Dileep A. K. Vezzu, Joseph

More information

Aluminum Siting in the ZSM-5 Framework by Combination of

Aluminum Siting in the ZSM-5 Framework by Combination of Supplementary Information Aluminum Siting in the ZSM-5 Framework by Combination of High Resolution 27 Al NMR and DFT/MM calculations Stepan Sklenak,* a Jiří Dědeček, a Chengbin Li, a Blanka Wichterlová,

More information

Supporting Information. for. Silylation of Iron-Bound Carbon Monoxide. Affords a Terminal Fe Carbyne

Supporting Information. for. Silylation of Iron-Bound Carbon Monoxide. Affords a Terminal Fe Carbyne Supporting Information for Silylation of Iron-Bound Carbon Monoxide Affords a Terminal Fe Carbyne Yunho Lee and Jonas C. Peters* Division of Chemistry and Chemical Engineering, California Institute of

More information

Synergistic Effects of Water and SO 2 on Degradation of MIL-125 in the Presence of Acid Gases

Synergistic Effects of Water and SO 2 on Degradation of MIL-125 in the Presence of Acid Gases Supporting Information Synergistic Effects of Water and SO 2 on Degradation of MIL-125 in the Presence of Acid Gases William P. Mounfield, III, Chu Han,, Simon H. Pang, Uma Tumuluri, Yang Jiao, Souryadeep

More information

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

Electronic Supplementary information

Electronic Supplementary information Electronic Supplementary information SERS observation of soft C H vibrational mode of bifunctional alkanethiol molecules adsorbed at Au and Ag electrodes Inga Razmute-Razmė, Zenonas Kuodis, Olegas Eicher-Lorka

More information

Supporting Information

Supporting Information Supporting Information Wiley-VCH 2007 69451 Weinheim, Germany Aluminum Siting in Silicon-rich Zeolite Frameworks. A Combined High Resolution 27 Al NMR and QM/MM Study of ZSM-5 Stepan Sklenak,* Jiří Dědeček,

More information

Electronic Supplementary Information (ESI) for Chem. Commun.

Electronic Supplementary Information (ESI) for Chem. Commun. page S1 Electronic Supplementary Information (ESI) for Chem. Commun. Nitric oxide coupling mediated by iron porphyrins: the N-N bond formation step is facilitated by electrons and a proton Jun Yi, Brian

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

Supporting Information

Supporting Information Supporting Information Wiley-VCH 2007 69451 Weinheim, Germany From the alkyllithium aggregate [(nbuli) 2 PMDTA] 2 to lithiated PMDTA Carsten Strohmann*, Viktoria H. Gessner Institut für Anorganische Chemie,

More information

Supplemental Material

Supplemental Material Supplemental Material Sensitivity of Hydrogen Bonds of DNA and RNA to Hydration, as Gauged by 1 JNH Measurements in Ethanol Water Mixtures Marlon N. Manalo, Xiangming Kong, and Andy LiWang* Texas A&M University

More information

Electronic supplementary information (ESI) Infrared spectroscopy of nucleotides in the gas phase 2. The protonated cyclic 3,5 -adenosine monophosphate

Electronic supplementary information (ESI) Infrared spectroscopy of nucleotides in the gas phase 2. The protonated cyclic 3,5 -adenosine monophosphate Electronic supplementary information (ESI) Infrared spectroscopy of nucleotides in the gas phase 2. The protonated cyclic 3,5 -adenosine monophosphate Francesco Lanucara, a,b Maria Elisa Crestoni,* a Barbara

More information

Supporting Information. spectroscopy and ab initio calculations of a large. amplitude intramolecular motion

Supporting Information. spectroscopy and ab initio calculations of a large. amplitude intramolecular motion Supporting Information Pseudorotation in pyrrolidine: rotational coherence spectroscopy and ab initio calculations of a large amplitude intramolecular motion Maksim Kunitski, Christoph Riehn, Victor V.

More information

Concerted Attack of Frustrated Lewis Acid Base Pairs on Olefinic Double Bonds: A Theoretical Study

Concerted Attack of Frustrated Lewis Acid Base Pairs on Olefinic Double Bonds: A Theoretical Study Supporting Information Concerted Attack of Frustrated Lewis Acid Base Pairs on Olefinic Double Bonds: A Theoretical Study András Stirling, Andrea Hamza, Tibor András Rokob and Imre Pápai* Chemical Research

More information

Metal Enhanced Interactions of Graphene with Monosaccharides. A Manuscript Submitted for publication to. Chemical Physics Letters.

Metal Enhanced Interactions of Graphene with Monosaccharides. A Manuscript Submitted for publication to. Chemical Physics Letters. Metal Enhanced Interactions of Graphene with Monosaccharides A Manuscript Submitted for publication to Chemical Physics Letters February 15, 2016 Carlos Pereyda-Pierre a and Abraham F. Jalbout b* a DIFUS,

More information

Supporting information on. Singlet Diradical Character from Experiment

Supporting information on. Singlet Diradical Character from Experiment Supporting information on Singlet Diradical Character from Experiment Kenji Kamada,,* Koji Ohta, Akihiro Shimizu, Takashi Kubo,,* Ryohei Kishi, Hideaki Takahashi, Edith Botek, Benoît Champagne,,* and Masayoshi

More information

University of Groningen

University of Groningen University of Groningen Tuning the Temperature Dependence for Switching in Dithienylethene Photochromic Switches Kudernac, Tibor; Kobayashi, Takao; Uyama, Ayaka; Uchida, Kingo; Nakamura, Shinichiro; Feringa,

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

Supporting Information. 4-Pyridylnitrene and 2-pyrazinylcarbene

Supporting Information. 4-Pyridylnitrene and 2-pyrazinylcarbene Supporting Information for 4-Pyridylnitrene and 2-pyrazinylcarbene Curt Wentrup*, Ales Reisinger and David Kvaskoff Address: School of Chemistry and Molecular Biosciences, The University of Queensland,

More information

Effect of Ionic Size on Solvate Stability of Glyme- Based Solvate Ionic Liquids

Effect of Ionic Size on Solvate Stability of Glyme- Based Solvate Ionic Liquids Supporting Information for: Effect of Ionic Size on Solvate Stability of Glyme- Based Solvate Ionic Liquids Toshihiko Mandai,,ǁ Kazuki Yoshida, Seiji Tsuzuki, Risa Nozawa, Hyuma Masu, Kazuhide Ueno, Kaoru

More information

Supporting Information For. metal-free methods for preparation of 2-acylbenzothiazoles and. dialkyl benzothiazole-2-yl phosphonates

Supporting Information For. metal-free methods for preparation of 2-acylbenzothiazoles and. dialkyl benzothiazole-2-yl phosphonates Supporting Information For Peroxide as switch of dialkyl H-phosphonate: two mild and metal-free methods for preparation of 2-acylbenzothiazoles and dialkyl benzothiazole-2-yl phosphonates Xiao-Lan Chen,*,

More information

A Computational Model for the Dimerization of Allene: Supporting Information

A Computational Model for the Dimerization of Allene: Supporting Information A Computational Model for the Dimerization of Allene: Supporting Information Sarah L. Skraba and Richard P. Johnson* Department of Chemistry University of New Hampshire Durham, NH 03824 Corresponding Author:

More information

Supporting Information

Supporting Information Supporting Information Oxygen Atom Transfer Reactions of Iridium and Osmium Complexes: Theoretical Study of Characteristic Features and Significantly Large Differences Between These Two Complexes Atsushi

More information

Supplementary Information

Supplementary Information Supplementary Information Enhancing the Double Exchange Interaction in Mixed Valence {V III -V II } Pair: A Theoretical Perspective Soumen Ghosh, Saurabh Kumar Singh and Gopalan Rajaraman* a Computational

More information

Ali Rostami, Alexis Colin, Xiao Yu Li, Michael G. Chudzinski, Alan J. Lough and Mark S. Taylor*

Ali Rostami, Alexis Colin, Xiao Yu Li, Michael G. Chudzinski, Alan J. Lough and Mark S. Taylor* N,N -Diaryl Squaramides: General, High-yielding Synthesis and Applications in Colorimetric Anion Sensing Ali Rostami, Alexis Colin, Xiao Yu Li, Michael G. Chudzinski, Alan J. Lough and Mark S. Taylor*

More information

A theoretical study on the thermodynamic parameters for some imidazolium crystals

A theoretical study on the thermodynamic parameters for some imidazolium crystals Available online www.jocpr.com Journal of Chemical and Pharmaceutical Research, 2015, 7(2):550-554 Research Article ISSN : 0975-7384 CODEN(USA) : JCPRC5 A theoretical study on the thermodynamic parameters

More information

China; University of Science and Technology, Nanjing , P R China.

China;   University of Science and Technology, Nanjing , P R China. Electronic Supplementary Information Lithium-doped MOF impregnated with lithium-coated fullerenes: A hydrogen storage route for high gravimetric and volumetric uptakes at ambient temperatures Dewei Rao,

More information

Supporting Information. {RuNO} 6 vs. Co-Ligand Oxidation: Two Non-Innocent Groups in One Ruthenium Nitrosyl Complex

Supporting Information. {RuNO} 6 vs. Co-Ligand Oxidation: Two Non-Innocent Groups in One Ruthenium Nitrosyl Complex Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2014 Supporting Information {RuNO} 6 vs. Co-Ligand Oxidation: Two Non-Innocent Groups in

More information

Supporting Information

Supporting Information Theoretical examination of competitive -radical-induced cleavages of N-C and C -C bonds of peptides Wai-Kit Tang, Chun-Ping Leong, Qiang Hao, Chi-Kit Siu* Department of Biology and Chemistry, City University

More information

Calculating Accurate Proton Chemical Shifts of Organic Molecules with Density Functional Methods and Modest Basis Sets

Calculating Accurate Proton Chemical Shifts of Organic Molecules with Density Functional Methods and Modest Basis Sets Calculating Accurate Proton Chemical hifts of rganic Molecules with Density Functional Methods and Modest Basis ets Rupal Jain,, # Thomas Bally,, * and Paul Rablen $, * Department of Chemistry, University

More information

SUPPLEMENTARY INFORMATION

SUPPLEMENTARY INFORMATION DOI: 10.1038/NCHEM.1754 Caesium in high oxidation states and as a p-block element Mao-sheng Miao Materials Research Laboratory, University of California, Santa Barbara, CA 93106-5050, USA and Beijing Computational

More information

Supporting Information Computational Part

Supporting Information Computational Part Supporting Information Computational Part The Cinchona Primary Amine-Catalyzed Asymmetric Epoxidation and Hydroperoxidation of, -Unsaturated Carbonyl Compounds with Hydrogen Peroxide Olga Lifchits, Manuel

More information

Supplementary Material

Supplementary Material The Electronic Spectrum of the C s -C 11 H 3 Radical Dongfeng Zhao, 1 Harold Linnartz,,1 and Wim Ubachs 1 1 Institute for Lasers, Life, and Biophotonics, VU University Amsterdam, De Boelelaan 1081, NL

More information

Supporting Information

Supporting Information Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2015 Supporting Information Prenylated Benzoylphloroglucinols and from the Leaves of Garcinia multiflora

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

Molecular Modeling of Photoluminescent Copper(I) Cyanide Materials. Jasprina L Ming Advisor: Craig A Bayse

Molecular Modeling of Photoluminescent Copper(I) Cyanide Materials. Jasprina L Ming Advisor: Craig A Bayse Molecular Modeling of Photoluminescent Copper(I) Cyanide Materials Jasprina L Advisor: Craig A Bayse Department of Chemistry and Biochemistry, Old Dominion University, Hampton Boulevard, Norfolk, Virginia

More information

Phosphine Oxide Jointed Electron Transporters for Reducing Interfacial

Phosphine Oxide Jointed Electron Transporters for Reducing Interfacial Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C. This journal is The Royal Society of Chemistry 2015 Supporting Information Phosphine Oxide Jointed Electron Transporters for

More information

The Activation of Carboxylic Acids via Self Assembly Asymmetric Organocatalysis: A Combined Experimental and Computational Investigation

The Activation of Carboxylic Acids via Self Assembly Asymmetric Organocatalysis: A Combined Experimental and Computational Investigation The Activation of Carboxylic Acids via Self Assembly Asymmetric Organocatalysis: A Combined Experimental and Computational Investigation Mattia Riccardo Monaco, Daniele Fazzi, Nobuya Tsuji, Markus Leutzsch,

More information

STRUCTURAL DETERMINATION OF A SYNTHETIC POLYMER BY GAUSSIAN COMPUTATIONAL MODELING SOFTWARE

STRUCTURAL DETERMINATION OF A SYNTHETIC POLYMER BY GAUSSIAN COMPUTATIONAL MODELING SOFTWARE STRUCTURAL DETERMINATIN F A SYNTHETIC PLYMER BY GAUSSIAN CMPUTATINAL MDELING SFTWARE AND NUCLEAR MAGNETIC RESNANCE SPECTRSCPY Kristen Entwistle*, Dwight Tshudy*, Terrence Collins** *Department of Chemistry,

More information

Supporting Information. O-Acetyl Side-chains in Saccharides: NMR J-Couplings and Statistical Models for Acetate Ester Conformational Analysis

Supporting Information. O-Acetyl Side-chains in Saccharides: NMR J-Couplings and Statistical Models for Acetate Ester Conformational Analysis Supporting Information -Acetyl Side-chains in Saccharides: NMR J-Couplings and Statistical Models for Acetate Ester Conformational Analysis Toby Turney, Qingfeng Pan, Luke Sernau, Ian Carmichael, Wenhui

More information

Computational Material Science Part II

Computational Material Science Part II Computational Material Science Part II Ito Chao ( ) Institute of Chemistry Academia Sinica Aim of Part II Get familiar with the computational methodologies often used and properties often predicted in

More information

Table S1: DFT computed energies of high spin (HS) and broken symmetry (BS) state, <S 2 > values for different radical systems. HS BS1 BS2 BS3 < S 2 >

Table S1: DFT computed energies of high spin (HS) and broken symmetry (BS) state, <S 2 > values for different radical systems. HS BS1 BS2 BS3 < S 2 > Computational details: The magnetic exchange interaction between the Gd(III) centers in the non-radical bridged complex has been evaluated using the following Hamiltonian relation, = 2J J represents the

More information

Concerted halogen and hydrogen bonding in RuI 2 (H 2 dcbpy)(co) 2 ] I 2 (CH 3 OH) I 2 [RuI 2 (H 2 dcbpy)(co) 2 ]

Concerted halogen and hydrogen bonding in RuI 2 (H 2 dcbpy)(co) 2 ] I 2 (CH 3 OH) I 2 [RuI 2 (H 2 dcbpy)(co) 2 ] Concerted halogen and hydrogen bonding in RuI 2 (H 2 dcbpy)(co) 2 ] I 2 (CH 3 OH) I 2 [RuI 2 (H 2 dcbpy)(co) 2 ] Matti Tuikka a, Mika Niskanen a, Pipsa Hirva a, Kari Rissanen b, Arto Valkonen b, and Matti

More information

Ferromagnetic Coupling of [Ni(dmit) 2 ] - Anions in. (m-fluoroanilinium)(dicyclohexano[18]crown-6)[ni(dmit) 2 ]

Ferromagnetic Coupling of [Ni(dmit) 2 ] - Anions in. (m-fluoroanilinium)(dicyclohexano[18]crown-6)[ni(dmit) 2 ] Supporting Information Ferromagnetic Coupling of [Ni(dmit) 2 ] - Anions in (m-fluoroanilinium)(dicyclohexano[18]crown-6)[ni(dmit) 2 ] Tomoyuki Akutagawa, *,, Daisuke Sato, Qiong Ye, Shin-ichiro Noro,,

More information

Supporting Information. Synthesis, Molecular Structure, and Facile Ring Flipping of a Bicyclo[1.1.0]tetrasilane

Supporting Information. Synthesis, Molecular Structure, and Facile Ring Flipping of a Bicyclo[1.1.0]tetrasilane Supporting Information Synthesis, Molecular Structure, and Facile Ring Flipping of a Bicyclo[1.1.0]tetrasilane Kiyomi Ueba-Ohshima, Takeaki Iwamoto,*,# Mitsuo Kira*, #Research and Analytical Center for

More information

Supporting Information. Copyright Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, 2008

Supporting Information. Copyright Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, 2008 Supporting Information Copyright Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, 2008 Pyridine Catalyzed Stereoselective Addition of Acyclic 1,2-Diones to Acetylenic Ester: Synthetic and Theoretical

More information

Preprint. This is the submitted version of a paper published in Journal of Computational Chemistry.

Preprint.   This is the submitted version of a paper published in Journal of Computational Chemistry. http://www.diva-portal.org Preprint This is the submitted version of a paper published in Journal of Computational Chemistry. Citation for the original published paper (version of record): Roca-Sanjuan,

More information

Superacid promoted reactions of N-acyliminium salts and evidence for the involvement of superelectrophiles

Superacid promoted reactions of N-acyliminium salts and evidence for the involvement of superelectrophiles Superacid promoted reactions of N-acyliminium salts and evidence for the involvement of superelectrophiles Yiliang Zhang, Daniel J. DeSchepper, Thomas M. Gilbert, and Douglas A. Klumpp Department of Chemistry

More information

Supporting information

Supporting information Supporting information A Computational Study of the CO Dissociation in Cyclopentadienyl Ruthenium Complexes Relevant to the Racemization of Alcohols Beverly Stewart 1,2, Jonas Nyhlen 1, Belén Martín-Matute

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

Ligand-to-Metal Ratio Controlled Assembly of Nanoporous Metal-Organic Frameworks

Ligand-to-Metal Ratio Controlled Assembly of Nanoporous Metal-Organic Frameworks Electronic Supplementary Information for Ligand-to-Metal Ratio Controlled Assembly of Nanoporous Metal-Organic Frameworks Jian-Guo Lin, a Yan-Yan Xu, a Ling Qiu, b Shuang-Quan Zang, a Chang-Sheng Lu, a

More information

A Redox-Fluorescent Molecular Switch Based on a. Heterobimetallic Ir(III) Complex with a Ferrocenyl. Azaheterocycle as Ancillary Ligand.

A Redox-Fluorescent Molecular Switch Based on a. Heterobimetallic Ir(III) Complex with a Ferrocenyl. Azaheterocycle as Ancillary Ligand. Supporting Information (SI) A Redox-Fluorescent Molecular Switch Based on a Heterobimetallic Ir(III) Complex with a Ferrocenyl Azaheterocycle as Ancillary Ligand. Fabiola Zapata, Antonio Caballero, Arturo

More information

Supporting Information

Supporting Information Quantum Chemistry Study of U(VI), Np(V) and Pu(IV,VI) Complexes with Preorganized Tetradentate Phenanthroline Amide Ligands Cheng-Liang Xiao, Qun-Yan Wu, Cong-Zhi Wang, Yu-Liang Zhao, Zhi-Fang Chai, *

More information

Supporting Information. A rare three-coordinated zinc cluster-organic framework

Supporting Information. A rare three-coordinated zinc cluster-organic framework Electronic Supplementary Material (ESI) for ChemComm. This journal is The Royal Society of Chemistry 0 Supporting Information A rare three-coordinated zinc cluster-organic framework with two types of second

More information

Cationic Polycyclization of Ynamides: Building up Molecular Complexity

Cationic Polycyclization of Ynamides: Building up Molecular Complexity Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry. This journal is The Royal Society of Chemistry 2017 Supporting Information Cationic Polycyclization of Ynamides: Building up

More information

Non-Radiative Decay Paths in Rhodamines: New. Theoretical Insights

Non-Radiative Decay Paths in Rhodamines: New. Theoretical Insights Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2014 Non-Radiative Decay Paths in Rhodamines: New Theoretical Insights Marika Savarese,

More information

Supporting Information

Supporting Information Supporting Information Probing the Electronic and Structural Properties of Chromium Oxide Clusters (CrO ) n and (CrO ) n (n = 1 5): Photoelectron Spectroscopy and Density Functional Calculations Hua-Jin

More information

Experimental Evidence for Non-Canonical Thymine Cation Radicals in the Gas Phase

Experimental Evidence for Non-Canonical Thymine Cation Radicals in the Gas Phase Supporting Information for Experimental Evidence for Non-Canonical Thymine Cation Radicals in the Gas Phase Andy Dang, Huong T. H. Nguyen, Heather Ruiz, Elettra Piacentino,Victor Ryzhov *, František Tureček

More information

Dynamics of H-atom loss in adenine: Supplementary information

Dynamics of H-atom loss in adenine: Supplementary information Dynamics of H-atom loss in adenine: Supplementary information M. Zierhut, W. Roth, and I. Fischer Institute of Physical Chemistry, University of Würzburg, Am Hubland, D-97074 Würzburg; Email: ingo@phys-chemie.uni-wuerzburg.de

More information

Which NICS Aromaticity Index for Planar π Rings is Best?

Which NICS Aromaticity Index for Planar π Rings is Best? S1 SUPPORTING INFORMATION Which NICS Aromaticity Index for Planar π Rings is Best? Hossein Fallah-Bagher-Shaidaei*,, Chaitanya S. Wannere, Clémence Corminboeuf, Ralph Puchta, and P. v. R. Schleyer *, Department

More information

CICECO, Departamento de Química, Universidade de Aveiro, Aveiro, Portugal

CICECO, Departamento de Química, Universidade de Aveiro, Aveiro, Portugal Evidence for the Interactions Occurring between Ionic Liquids and Tetraethylene Glycol in Binary Mixtures and Aqueous Biphasic Systems Luciana I. N. Tomé, Jorge F. B. Pereira,, Robin D. Rogers, Mara G.

More information

The Chemist Journal of the American Institute of Chemists

The Chemist Journal of the American Institute of Chemists The Chemist Journal of the American Institute of Chemists Computational Studies on the IR and NMR Spectra of 2-Aminophenol Abraham George 1 *, P, V, Thomas 2, and David Devraj Kumar 3 1. Department of

More information

Supporting Information For

Supporting Information For Supporting Information For Chemo-, Regio- and Stereoselective Synthesis of Polysusbtituted xazolo[3,2-d][1,4]oxazepin-5(3h)ones via a Domino oxa- Michael/aza-Michael/Williamson Cycloetherification Sequence

More information

Two-Dimensional Carbon Compounds Derived from Graphyne with Chemical Properties Superior to Those of Graphene

Two-Dimensional Carbon Compounds Derived from Graphyne with Chemical Properties Superior to Those of Graphene Supplementary Information Two-Dimensional Carbon Compounds Derived from Graphyne with Chemical Properties Superior to Those of Graphene Jia-Jia Zheng, 1,2 Xiang Zhao, 1* Yuliang Zhao, 2 and Xingfa Gao

More information

Reversible intercyclobutadiene haptotropism in cyclopentadienylcobalt linear [4]phenylene

Reversible intercyclobutadiene haptotropism in cyclopentadienylcobalt linear [4]phenylene Reversible intercyclobutadiene haptotropism in cyclopentadienylcobalt linear [4]phenylene Thomas A. Albright, Sander Oldenhof, Oluwakemi A. Oloba, Robin Padilla and K. Peter C. Vollhardt * Experimental

More information

SUPPORTING INFORMATION. Modeling the Peroxide/Superoxide Continuum in 1:1 Side-on Adducts of O 2 with Cu

SUPPORTING INFORMATION. Modeling the Peroxide/Superoxide Continuum in 1:1 Side-on Adducts of O 2 with Cu SI-1 SUPPORTING INFORMATION Modeling the Peroxide/Superoxide Continuum in 1:1 Side-on Adducts of O 2 with Cu Benjamin F. Gherman and Christopher J. Cramer* Department of Chemistry and Supercomputer Institute,

More information

BINOPtimal: A Web Tool for Optimal Chiral Phosphoric Acid Catalyst Selection

BINOPtimal: A Web Tool for Optimal Chiral Phosphoric Acid Catalyst Selection Electronic Supplementary Material (ESI) for ChemComm. This journal is The Royal Society of Chemistry 2019 BINOPtimal: A Web Tool for Optimal Chiral Phosphoric Acid Catalyst Selection Jolene P. Reid, Kristaps

More information

SUPPORTING INFORMATION. Ammonia-Borane Dehydrogenation Promoted by a Pincer-Square- Planar Rhodium(I)-Monohydride: A Stepwise Hydrogen Transfer

SUPPORTING INFORMATION. Ammonia-Borane Dehydrogenation Promoted by a Pincer-Square- Planar Rhodium(I)-Monohydride: A Stepwise Hydrogen Transfer S 1 SUPPORTING INFORMATION Ammonia-Borane Dehydrogenation Promoted by a Pincer-Square- Planar Rhodium(I)-Monohydride: A Stepwise Hydrogen Transfer from the Substrate to the Catalyst Miguel A. Esteruelas,*

More information

» ß π«õß 1 H-NMR 13 C-NMR ª ªï Õß

» ß π«õß 1 H-NMR 13 C-NMR ª ªï Õß « ß π«õß 1 H-NMR 13 C-NMR ª ªï Õß α-mangostin, γ-mangostin Garcinone D æ æ ª ß åæ π å* àõ ß π«π È ªìπ» ß π«à chemical shift Õß 1 H and 13 C NMR ÕßÕπÿæ π åÿ Õß ß µ π â à Õ ø - ß µ π - ß µ π å ππ â««wp04,

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

SUPPLEMENTARY INFORMATION

SUPPLEMENTARY INFORMATION Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2015 Novel B(Ar') 2 (Ar'') hetero-tri(aryl)boranes: a systematic study of Lewis acidity Robin

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

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

INTERNATIONAL JOURNAL OF RESEARCH IN COMPUTER APPLICATIONS AND ROBOTICS ISSN

INTERNATIONAL JOURNAL OF RESEARCH IN COMPUTER APPLICATIONS AND ROBOTICS ISSN INTERNATIONAL JOURNAL OF RESEARCH IN COMPUTER APPLICATIONS AND ROBOTICS ISSN 2320-7345 THEORETICAL APPROACH TO THE EVALUATION OF ACTIVATION ENERGIES I. Hammoudan 1, D. Riffi Temsamani 2, 1 Imad_2005_05@hotmail.com

More information

Supporting Information

Supporting Information Supporting Information Z-Selective Ethenolysis With a Ruthenium Metathesis Catalyst: Experiment and Theory Hiroshi Miyazaki,, Myles B. Herbert,, Peng Liu, Xiaofei Dong, Xiufang Xu,,# Benjamin K. Keitz,

More information

Supporting Information

Supporting Information Supporting Information Hydrogen-bonding Interactions Between [BMIM][BF 4 ] and Acetonitrile Yan-Zhen Zheng, a Nan-Nan Wang, a,b Jun-Jie Luo, a Yu Zhou a and Zhi-Wu Yu*,a a Key Laboratory of Bioorganic

More information

Supporting Information

Supporting Information Missing Monometallofullerene with C 80 Cage Hidefumi Nikawa, Tomoya Yamada, Baopeng Cao, Naomi Mizorogi, Slanina Zdenek, Takahiro Tsuchiya, Takeshi Akasaka,* Kenji Yoza, Shigeru Nagase* Center for Tsukuba

More information

Supporting Information. Reactive Simulations-based Model for the Chemistry behind Condensed Phase Ignition in RDX crystals from Hot Spots

Supporting Information. Reactive Simulations-based Model for the Chemistry behind Condensed Phase Ignition in RDX crystals from Hot Spots Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2015 Supporting Information Reactive Simulations-based Model for the Chemistry behind

More information

Supporting Information

Supporting Information Supporting Information Rhodium-Catalyzed Synthesis of Imines and Esters from Benzyl Alcohols and Nitroarenes: Change in Catalyst Reactivity Depending on the Presence or Absence of the Phosphine Ligand

More information

Supporting Information

Supporting Information Supporting nformation Chromism Based on Supramolecular H-bonds Xiaowei Yu,, Chuanlang Zhan, *, Xunlei Ding, Shanlin Zhang, Xin Zhang, Huiying Liu, Lili Chen, Yishi Wu, Hongbing Fu, Shenggui He, *, Yan

More information

Supporting Information. Copyright Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, 2006

Supporting Information. Copyright Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, 2006 Supporting Information Copyright Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, 2006 Formation and stability of G-quadruplex self-assembled from guanine-rich strands Jiang Zhou, Gu Yuan*, Junjun Liu,

More information

Supporting Information

Supporting Information Mechanical Control of ATP Synthase Function: Activation Energy Difference between Tight and Loose Binding Sites Supporting Information Tamás Beke-Somfai* 1,2, Per Lincoln 1, Bengt Nordén* 1 1 Department

More information

Analysis of Permanent Electric Dipole Moments of Aliphatic Amines.

Analysis of Permanent Electric Dipole Moments of Aliphatic Amines. Analysis of Permanent Electric Dipole Moments of Aliphatic Amines. Boris Lakard* LPUB, UMR CNRS 5027, University of Bourgogne, F-21078, Dijon, France Internet Electronic Conference of Molecular Design

More information

Diphosphene Photobehaviour

Diphosphene Photobehaviour Electronic Supplementary Information P=P Bond Photophysics in an Ar-P=P-Ar Diphosphene Huo-Lei Peng, John L. Payton, John D. Protasiewicz, M. Cather Simpson Full references for Gaussian and MolPro. (9)

More information

Supporting Information

Supporting Information Supporting Information Wiley-VCH 2008 69451 Weinheim, Germany Dipositively Charged Protonated a 3 and a 2 Ions: Generation by Fragmentation of [La(GGG)(CH 3 CN) 2 ] 3+ Tujin Shi a, Chi-Kit Siu, K. W. Michael

More information

Supporting Information

Supporting Information Rich coordination chemistry of π-acceptor dibenzoarsole ligands Arvind Kumar Gupta, 1 Sunisa Akkarasamiyo, 2 Andreas Orthaber*,1 1 Molecular Inorganic Chemistry, Department of Chemistry, Ångström Laboratories,

More information

SUPPORTING INFORMATION. In Search of Redox Noninnocence between a Tetrazine Pincer Ligand and Monovalent Copper

SUPPORTING INFORMATION. In Search of Redox Noninnocence between a Tetrazine Pincer Ligand and Monovalent Copper Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2014 SUPPORTING INFORMATION In Search of Redox Noninnocence between a Tetrazine Pincer Ligand

More information

Unveiling the role of hot charge-transfer states. in molecular aggregates via nonadiabatic. dynamics

Unveiling the role of hot charge-transfer states. in molecular aggregates via nonadiabatic. dynamics Unveiling the role of hot charge-transfer states in molecular aggregates via nonadiabatic dynamics Daniele Fazzi 1, Mario Barbatti 2, Walter Thiel 1 1 Max-Planck-Institut für Kohlenforschung Kaiser-Wilhelm-Platz

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

A phenylbenzoxazole-amide-azacrown linkage as a selective fluorescent receptor for ratiometric sening of Pb(II) in aqueous media

A phenylbenzoxazole-amide-azacrown linkage as a selective fluorescent receptor for ratiometric sening of Pb(II) in aqueous media This journal is The Royal Society of Chemistry 213 A phenylbenzoxazole-amide-azacrown linkage as a selective fluorescent receptor for ratiometric sening of Pb(II) in aqueous media Yasuhiro Shiraishi,*

More information

Nucleophilicity Evaluation for Primary and Secondary Amines

Nucleophilicity Evaluation for Primary and Secondary Amines Nucleophilicity Evaluation for Primary and Secondary Amines MADIAN RAFAILA, MIHAI MEDELEANU*, CORNELIU MIRCEA DAVIDESCU Politehnica University of Timiºoara, Faculty of Industrial Chemistry and Environmental

More information

Pyrogallol[4]arenes as frustrated organic solids

Pyrogallol[4]arenes as frustrated organic solids Supporting Information Pyrogallol[4]arenes as frustrated organic solids Harshita Kumari, a Loredana Erra, b Alicia C. Webb, a Prashant Bhatt, c Charles L. Barnes, a Carol A. Deakyne, * a John E. Adams

More information

Theoretical studies of the mechanism of catalytic hydrogen production by a cobaloxime

Theoretical studies of the mechanism of catalytic hydrogen production by a cobaloxime Theoretical studies of the mechanism of catalytic hydrogen production by a cobaloxime James T. Muckerman,* and Etsuko Fujita Electronic Supplementary Information Table of Contents Fig. S1. Calculated structures

More information