SUPPORTING INFORMATION
|
|
- Muriel Watkins
- 5 years ago
- Views:
Transcription
1 SUPPORTING INFORMATION Revisiting the long-range Perlin effect in a conformationally constrained Oxocane Kahlil S. Salome and Cláudio F. Tormena* Institute of Chemistry, University of Campinas - UNICAMP P. O. Box: 6154, Campinas - SP Brazil. tormena@iqm.unicamp.br Table S1: Energy of the two conformers of 1 in calculated in gas-phase and several solvents using SMD (kcal.mol - 1 ).. Table S2: SSCCs obtained in a previously report 1 and in our work Table S3: C 4 -H ax selected bond properties of 1 and 2 Figure S1: Conformational analysis of 1.. Figure S2: a) Perfect-HSQC correlation map for compound 1; b) 1 J C2-H value measured from slice in proton dimension (F2); c) sel-hsqc correlation map of 1 J C2-H ; d) 1 J C2-H value measured from slice in carbon dimension (F1) Figure S3: 1 H NMR spectrum of 1 in benzene-d 6 at 600 MHz and the most important expansions regions Figure S4: 13 C NMR spectrum of 1 in benzene-d 6 at 150 MHz.. Figure S5: perfect-hsqc correlation map of 1 and the most important expansions regions. Figure S6: Slices for each correlation obtained from sel-hsqc NMR experiment.... Figure S7: Slices for each correlation obtained from Perfect-HSQC S4 S4 S4 S4 S5 S6 S7 S8 S9 S1
2 experiment Figure S8: scatter plot of J-coupling versus hyperconjugation energy (E) illustrating the lack of correlation between these two properties... References... Coordinates for molecule 1 Gas-phase boatlike. Gas-phase chairlike Cyclohexane boatlike. Cyclohexane chairlike.... Benzene boatlike Benzene chairlike Chloroform boatlike Chloroform chairlike 2,2,2-trifluoroethanol boatlike... 2,2,2-trifluoroethanol chairlike.. Dimethylsulfoxide boatlike. Dimethylsulfoxide chairlike 0 S1 1 S1 1 S1 2 S1 2 S1 3 S1 4 S1 5 S1 6 S1 7 S1 8 S1 9 S2 0 S2 1 S2 2 S2 3
3 Coordinates for molecule S2 2 4 Gas Phase boatlike. 4 S2 Gas Phase chairlike 5 S2 Coordinates for molecule S2 3 6 Gas Phase boatlike. 6 S2 Gas Phase chairlike 8 S2 Coordinates for molecule S2 4 9 Gas Phase boatlike... 9 S2 Gas Phase chairlike 0 S3 Coordinates for molecule S3 5 1 Gas Phase chairlike 1 S3 Coordinates for molecule S3 6 2 Gas Phase boatlike. 2 S3 Gas Phase chairlike 3 S3 Coordinates for molecule S3 7 5 Gas Phase chairlike... 5 S3 Coordinates for each ring flip point S3
4 5 1 st point (124º) S nd point (129º) S rd point (134º) S th point (139º) S th point (144º) S th point (149º) S th point (159º) S th point (164º) S th point (169º) S th point (174º) S th point (179º) S th point (184º) S th point (189º) S th point (194º) S th point (199º) S th point (204º) S5.. 0
5 17 th point (214º).. 18 th point (219º).. 19 th point (224º).. 20 th point (229º).. 21 th point (234º).. 22 th point (239º).. 23 th point (244º).. S5 1 S5 2 S5 3 S5 4 S5 5 S5 6 S5 7
6 Table S1: Energy (kcal mol -1 ) of the two stable conformers of 1 calculated in gas-phase and several solvents using SMD. Solvent E Boat-like E Chair-like E Gas-phase Cyclohexane Benzene Chloroform ,2,2-trifluoroethanol Dimethylsulfoxide Table S2: SSCCs obtained previously 1 and in our work. C 3 -H ax C 3 -H eq C 4 -H ax C 4 -H eq Previous results Theoretical Experimental ± ± ± ± 0.6 Table S3: Bond length, carbon s character and carbon contribution to MO for the C 4 -H ax bond of compounds 1 and 2. Molecule Bond Length s character Carbon contribution to MO Å 23.6% 62.5% Å 23.2% 61.5% Figure S1: Potential energy curve for compound 1. S6
7 Figure S2: a) Perfect-HSQC correlation map for compound 1; b) 1 J C2-H value measured from slice in carbon dimension; c) sel- HSQC correlation map of 1 J C2-H ; d) 1 J C2-H value measured from slice in proton dimension. S7
8 Figure S3: 1 H NMR spectrum of 1 in benzene-d 6 at 600 MHz and the most important expansions regions. S8
9 Figure S4: 13 C NMR spectrum of 1 in benzene-d 6 at 150 MHz S9
10 Figure S5: perfect-hsqc correlation map of 1 and the most important expansions regions. S10
11 Figure S6: Slices for each correlation obtained from sel-hsqc NMR experiment. S11
12 Figure S7: Slices for each correlation obtained from Perfect-HSQC experiment. S12
13 Figure S8: scatter plot of J-coupling versus hyperconjugation energy (E) illustrating the lack of correlation between these two properties. References: (1) Berry, E.; Gomes, G. P.; MacLean, A.; Martin, J. R.; Wiget, P. A. J. of Org. Chem. 2016, 81, (2) Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, S13
14 Coordinates for molecule 1: Gas-phase boat-like Free energy = Hartree C C C C C C H H H H O C C C H C H O H H H H C H H H C H S14
15 H H Gas-phase chair-like Free energy = Hartree C C C C C C H H H H H H H H O C C C H C H O C H H H S15
16 C H H H Cyclohexane boat-like Free energy = Hartree C C C C C C H H H H O C C C H C H O H H H H C H S16
17 H H C H H H Cyclohexane chair-like Free energy = Hartree C C C C C C H H H H H H H H O C C C H C H O S17
18 C H H H C H H H Benzene boat-like Free energy = Hartree C C C C C C H H H H O C C C H C H O H H S18
19 H H C H H H C H H H Benzene chair-like Free energy = Hartree C C C C C C H H H H H H H H O C C C H S19
20 C H O C H H H C H H H Chloroform boat-like Free energy = Hartree C C C C C C H H H H O C C C H C H S20
21 O H H H H C H H H C H H H Chloroform chair-like Free energy = Hartree C C C C C C H H H H H H H H O S21
22 C C C H C H O C H H H C H H H ,2,2-trifluoroethanol boat-like Free energy = Hartree C C C C C C H H H H O C C S22
23 C H C H O H H H H C H H H C H H H ,2,2-trifluoroethanol chair-like Free energy = Hartree C C C C C C H H H H H S23
24 H H H O C C C H C H O C H H H C H H H Dimethylsulfoxide boat-like Free energy = Hartree C C C C C C H H H S24
25 H O C C C H C H O H H H H C H H H C H H H Dimethylsulfoxide chair-like Free energy = Hartree C C C C C C H S25
26 H H H H H H H O C C C H C H O C H H H C H H H Coordinates for molecule 2: Gas phase boat-like Free energy = Hartree C C C C S26
27 C C H H H H O C C C H C H H H H H C H H H C H H H S Gas phase chair-like Free energy = Hartree C C S27
28 C C C C H H H H H H H H O C C C H C H C H H H C H H H S Coordinates for molecule 3: Gas phase boat-like Free energy = Hartree S28
29 C C C C C C H H H H O C C C H C H H H H H C H H H C H H H N H S29
30 Gas phase chair-like Free energy = Hartree C C C C C C H H H H H H H H O C C C H C H C H H H C H H H N S30
31 H Coordinates for molecule 4: Gas phase boat-like Free energy = Hartree C C C C C C H H H H O C C C H C H H H H H C H H H C S31
32 H H H N H Gas phase chair-like Free energy = Hartree C C C C C C H H H H H H H H O C C C H C H C H S32
33 H H C H H H N H Coordinates for molecule 5: Gas phase chair-like Free energy = Hartree C C C C C C H H H H H H H H O C C C H S33
34 C H C H H H C H H H N C C C C H C H C H H H Coordinates for molecule 6: Gas phase boat-like Free energy = Hartree C C C C C S34
35 C H H H H H H H H O C C C H C H C H H H C H H H C H H Gas phase chair-like Free energy = Hartree C S35
36 C C C C C H H H H H H H H O C C C H C H C H H H C H H H C H H S36
37 Coordinates for molecule 7: Gas phase chair-like Free energy = Hartree C C C C C C H H H H H H H H O H H Coordinates for each ring flip point 1 st point (124º) Free energy = Hartree C C C C C C H S37
38 H H H H H O C C C H C H O H H C H H H C H H H nd point (129º) Free energy = Hartree C C C C C C S38
39 H H H H H H H H O C C C H C H O C H H H C H H H rd point (134º) Free energy = Hartree C C C C C S39
40 C H H H H H H H H O C C C H C H O C H H H C H H H th point (139º) Free energy = Hartree C C C C C S40
41 C H H H H H H H H O C C C H C H O C H H H C H H H th point (144º, boat-like) Free energy = Hartree C C C C C S41
42 C H H H H H H H H O C C C H C H O C H H H C H H H th point (149º) Free energy = Hartree C C C C C S42
43 C H H H H H H H H O C C C H C H O C H H H C H H H th point (159º) Free energy = Hartree C C C C C S43
44 C H H H H H H H H O C C C H C H O C H H H C H H H th point (164º) Number of imaginary frequencies: 1 Free energy = Hartree C C C C C S44
45 C H H H H H H H H O C C C H C H O C H H H C H H H th point (169º) Number of imaginary frequencies: 1 Free energy = Hartree C C C C C S45
46 C H H H H H H H H O C C C H C H O C H H H C H H H th point (174º) Number of imaginary frequencies: 1 Free energy = Hartree C C C C C S46
47 C H H O C C C H C H O H H H H H H C H H H C H H H th point (179º) Number of imaginary frequencies: 1 Free energy = Hartree C C C C C S47
48 C H H O C C C H C H O H H H H H H C H H H C H H H th point (184º) Number of imaginary frequencies: 1 Free energy = Hartree C C C C C S48
49 C O C C C C O H H H H H H H H H H C H H H C H H H th point (189º) Number of imaginary frequencies: 1 Free energy = Hartree C C C C C S49
50 C H H O C C C H C H O H H H H H H C H H H C H H H th point (194º) Number of imaginary frequencies: 1 Free energy = Hartree C C C C C S50
51 C H H O C C C H C H O H H H H H H C H H H C H H H th point (199º) Number of imaginary frequencies: 1 Free energy = Hartree C C C C C S51
52 C H H H H H H H H O C C C H C H O C H H H C H H H th point (204º) Number of imaginary frequencies: 1 Free energy = Hartree C C C C C S52
53 C H H O C C C H C H O H H H H H H C H H H C H H H th point (214º) Free energy = Hartree C C C C C S53
54 C H H O C C C H C H O H H H H H H C H H H C H H H th point (219º) Free energy = Hartree C C C C C S54
55 C H H H H H H H H O C C C H C H O C H H H C H H H th point (224º, chair-like) Free energy = Hartree C C C C C S55
56 C H H H H O C C C H C H O H H H H C H H H C H H H th point (229º) Free energy = Hartree C C C C C S56
57 C H H H H H H H H O C C C H C H O C H H H C H H H th point (234º) Free energy = Hartree C C C C C S57
58 C H H O C C C H C H O H H H H H H C H H H C H H H th point (239º) Free energy = Hartree C C C C C S58
59 C H H H H H H H H O C C C H C H O C H H H C H H H th point (244º) Free energy = Hartree C C C C C S59
60 C H H O C C C H C H O H H H H H H C H H H C H H H S60
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 informationSupporting Information for. Acceptor-Type Hydroxide Graphite Intercalation Compounds. Electrochemically Formed in High Ionic Strength Solutions
Electronic Supplementary Material (ESI) for ChemComm. This journal is The Royal Society of Chemistry 2017 Supporting Information for Acceptor-Type Hydroxide Graphite Intercalation Compounds Electrochemically
More informationGroup 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 informationSupporting 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 informationSupporting 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 informationA 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 informationCICECO, 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 informationSupporting 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 informationSUPPORTING 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 informationSupporting 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 informationTwo-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 informationSupporting 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 informationExperimental 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 informationThe 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 informationSupporting 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 informationSupporting 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 informationNon-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 informationBINOPtimal: 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 informationBoushra S. Omar, Josephina Mallah, Mohamad Ataya, Bo Li, Xiaoguang Zhou, Santanu Malakar; Alan S. Goldman,,* and Faraj Hasanayn,*
H 2 Addition to Pincer-Iridium Complexes Yielding trans-dihydride Products: Unexpected Correlations of Bond Strength with Bond Length and Vibrational Frequencies Boushra S. Omar, Josephina Mallah, Mohamad
More informationSupplementary Information:
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2016 Supplementary Information: Coordination and Insertion of Alkenes and Alkynes in Au III
More informationSupporting 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 informationCationic 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 informationSupplementary 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 informationELECTRONIC SUPPLEMENTARY INFORMATION
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2017 S-1 ELECTRONIC SUPPLEMENTARY INFORMATION OCT. 1, 2017 Combined Quantum Mechanical
More informationSupporting Information. Detection of Leucine Aminopeptidase Activity in Serum Using. Surface-Enhanced Raman Spectroscopy
Electronic Supplementary Material (ESI) for Analyst. This journal is The Royal Society of Chemistry 2018 Supporting Information Detection of Leucine Aminopeptidase Activity in Serum Using Surface-Enhanced
More information3,4-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 informationSupplementary 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 informationA 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 informationElectronic Supplementary Information. Electron Mobility for All-Polymer Solar Cells
Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers. This journal is the Partner Organisations 2018 Electronic Supplementary Information for Double B N Bridged Bipyridine-Containing
More informationMechanism of Hydrogen Evolution in Cu(bztpen)-Catalysed Water Reduction: A DFT Study
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2015 Supporting Information to Mechanism of Hydrogen Evolution in Cu(bztpen)-Catalysed Water
More informationA mechanistic study supports a two-step mechanism for peptide bond formation on the ribosome
s1 Electronic Supplementary Information A mechanistic study supports a two-step mechanism for peptide bond formation on the ribosome Byung Jin Byun and Young Kee Kang* Department of Chemistry, Chungbuk
More informationSUPPLEMENTARY 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 informationOut-Basicity of 1,8-bis(dimethylamino)naphthalene: The experimental and theoretical challenge
S1 Supplementary information for Out-Basicity of 1,8-bis(dimethylamino)naphthalene: The experimental and theoretical challenge Valery A. Ozeryanskii, a Alexander F. Pozharskii,,a Alexander S. Antonov a
More informationDriving 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 informationNucleophilicity 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 informationINTERNATIONAL 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 informationSupporting Information
Supporting Information Unimolecular Photoconversion of Multicolor Luminescence on Hierarchical Self-Assemblies Liangliang Zhu, Xin Li, Quan Zhang, Xing Ma, # Menghuan Li, # Huacheng Zhang, Zhong Luo, Hans
More informationSupplementary Material: 2D-IR Spectroscopy of an AHA Labelled Photoswitchable PDZ2 Domain
Supplementary Material: 2D-IR Spectroscopy of an AHA Labelled Photoswitchable PDZ2 Domain Brigitte Stucki-Buchli, Philip Johnson, Olga Bozovic, Claudio Zanobini, Klemens Koziol, Peter Hamm Department of
More informationSUPPLEMENTARY MATERIAL. Nitrogen Containing Ionic Liquids: Biodegradation Studies and
S1 10.1071/CH14499_AC CSIRO 2015 Australian Journal of Chemistry 2015, 68 (6), 849-857 SUPPLEMENTARY MATERIAL Nitrogen Containing Ionic Liquids: Biodegradation Studies and Utility in Base Mediated Reactions
More informationDFT and TDDFT calculation of lead chalcogenide clusters up to (PbX) 32
DFT and TDDFT calculation of lead chalcogenide clusters up to (PbX) 32 V. S. Gurin Research Institute for Physical Chemical Problems, Belarusian State University, Leningradskaya 14, 220006, Minsk, Belarus
More informationSupporting Information
Supporting Information The Catalytic Effect of Water, Formic Acid or Sulfuric Acid on the Reaction of Formaldehyde with OH Radicals Weichao Zhang *, Benni Du, Zhenglong Qin College of Chemistry and Chemical
More informationElectrochemical 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 informationSupporting Material Biomimetic zinc chlorin poly(4-vinylpyridine) assemblies: doping level dependent emission-absorption regimes
Supporting Material Biomimetic zinc chlorin poly(4-vinylpyridine) assemblies: doping level dependent emission-absorption regimes Ville Pale, a, Taru Nikkonen, b, Jaana Vapaavuori, c Mauri Kostiainen, c
More informationTable 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 informationElectronic relaxation dynamics of PCDA PDA studied by transient absorption spectroscopy
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. his journal is the Owner Societies 06 Electronic Supplementary Information for Electronic relaxation dynamics of PCDA PDA
More informationDecomposition!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 informationHow Large is the Elephant in the Density Functional Theory Room?
1 How Large is the Elephant in the Density Functional Theory Room? Frank Jensen Department of Chemistry, Aarhus University, Langelandsgade 140, DK-8000 Aarhus, Denmark A recent paper compares density functional
More informationSupplementary Information
Electronic Supplementary Material (ESI) for Nanoscale. This journal is The Royal Society of Chemistry 2018 Supplementary Information Gold Nanoclusters with Bright Near-Infrared Photoluminescence Goutam
More informationSupplementary information
Supplementary information Communication Design, Synthesis, and In Vitro Evaluation of Novel Histone H3 Peptide-Based LSD1 Inactivators Incorporating α, α-disubstituted Amino Acids with γ- Turn-Inducing
More informationSupporting 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 informationElucidating the structure of light absorbing styrene. carbocation species formed within zeolites SUPPORTING INFORMATION
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2017 Elucidating the structure of light absorbing styrene carbocation species formed
More informationSupporting 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 informationAsymmetric 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 informationElectronic Supplementary Information (ESI)
Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 0 Electronic Supplementary Information (ESI) Solar-energy-derived strained hydrocarbon as energetic
More informationScalable synthesis of quaterrylene: solution-phase
PT2 PT2 P 2PT......... Electronic Supplementary Information For Scalable synthesis of quaterrylene: solution-phase 1 PH NMR spectroscopy of its oxidative dication Rajesh Thamatam, Sarah L. Skraba and Richard
More informationPlanar 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 informationMetal-Free Hydrogenation Catalysis of Polycyclic Aromatic Hydrocarbons
Supplementary Data for: Metal-Free Hydrogenation Catalysis of Polycyclic Aromatic Hydrocarbons Yasutomo Segawa b and Douglas W. Stephan* a a Department of Chemistry, University of Toronto, 80 St. George
More informationHighly sensitive detection of low-level water contents in. organic solvents and cyanide in aqueous media using novel. solvatochromic AIEE fluorophores
Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2015 Electronic Supplementary Information (ESI) Highly sensitive detection of low-level water contents
More informationRing expansion reactions of electron-rich boron-containing heterocycles. Supporting Information Contents
Ring expansion reactions of electron-rich boron-containing heterocycles Juan. F. Araneda, Warren E. Piers,* Michael J. Sgro and Masood Parvez Department of Chemistry, University of Calgary, 2500 University
More informationSupporting information
Supporting information Metal free Markovnikov type alkyne hydration under mild conditions Wenbo Liu, Haining Wang and Chao-Jun Li * Department of Chemistry and FQRNT Center for Green Chemistry and Catalysis,
More informationUnveiling 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 informationSUPPORTING INFORMATION
SUPPORTING INFORMATION Highly Luminescent Tetradentate Bis-Cyclometalated Platinum Complexes: Design, Synthesis, Structure, Photophysics, and Electroluminescence Application Dileep A. K. Vezzu, Joseph
More informationSupporting Information
Supporting Information Low Energy Loss of 0.57 ev and High Efficiency of 8.80% in Porphyrinbased BHJ Solar Cells Maida Vartanian, Rahul Singhal, Pilar de la Cruz, Suhbayan Biswas, Ganesh D. Sharma,,* and
More informationElectronic 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 informationMotooka, Nishi, Fukuoka , Japan.
Electronic Supplementary Information A highly luminescent spiro-anthracenone-based organic light-emitting diode through thermally activated delayed fluorescence Keiro Nasu, a Tetsuya Nakagawa, a Hiroko
More informationInterfacial Hydration Dynamics in Cationic Micelles Using 2D-IR and NMR
Supplementary Information Interfacial Hydration Dynamics in Cationic Micelles Using 2D-IR and NMR Ved Prakash Roy and Kevin J. Kubarych* Department of Chemistry, University of Michigan, 930 N. University
More informationSupporting Information. Synthesis, resolution and absolute configuration of chiral 4,4 -bipyridines
Supporting Information Synthesis, resolution and absolute configuration of chiral 4,4 -bipyridines Victor Mamane,* a Emmanuel Aubert, b Paola Peluso, c and Sergio Cossu d a Laboratoire SRSMC UMR CRS 7565,
More informationSupporting 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 informationJournal of Chemical and Pharmaceutical Research, 2017, 9(2): Research Article
Available online www.jocpr.com Journal of Chemical and Pharmaceutical Research, 2017, 9(2):176-180 Research Article ISSN : 0975-7384 CODEN(USA) : JCPRC5 Conformational Properties of N-Formyl-L-Cys-NH 2
More informationDepartment of Chemistry, School of life Science and Technology, Jinan University, Guangzhou , China b
Electronic Supplementary Material (ESI) for ChemComm. This journal is The Royal Society of Chemistry 2015 Electronic Supplementary Information for A Br substituted phenanthroimidazole derivative with aggregation
More informationSupporting 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 informationSupporting Information (SI)
S1 Supporting Information (SI) Theoretical Study of Small Iron-oxyhydroxide Clusters and Formation of Ferrihydrite Bidisa Das, * Technical Research Centre (TRC). Indian Association for the Cultivation
More informationSUPPORTING 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 informationAluminum 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 informationA Fluorescent Heteroditopic Hemicryptophane Cage for the Selective Recognition of Choline Phosphate
Electronic Supplementary Material (ESI) for ChemComm. This journal is The Royal Society of Chemistry 2014 A Fluorescent Heteroditopic Hemicryptophane Cage for the Selective Recognition of Choline Phosphate
More informationTruong 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 informationSupporting information for: Role of N7 protonation of guanine in determining structure, stability and function of RNA base pairs
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2015 Supporting information for: Role of N7 protonation of guanine in determining structure,
More informationEthynylene-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 informationSupporting 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 informationAtmospheric syn Vinyl Hydroperoxide Decay Mechanism. Austin Parsons and Liam Peebles (Kuwata; Macalester College)
Atmospheric syn Vinyl Hydroperoxide Decay Mechanism Austin Parsons and Liam Peebles (Kuwata; Macalester College) Introduction Alkene ozonolysis is a major source of the atmospheric hydroxyl radical, which
More informationObservation 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 informationNanocage-confined synthesis of fluorescent polycyclic aromatic hydrocarbons in zeolite
Nanocage-confined synthesis of fluorescent polycyclic aromatic hydrocarbons in zeolite Seung Hyeon Ko, *, Taekyoung Lee,, Hongjun Park,, Doo-Sik Ahn, Kyoungsoo Kim, Yonghyun Kwon,, Sung June Cho & Ryong
More informationSupporting Information
Electronic Supplementary Material (ESI) for Nanoscale. This journal is The Royal Society of Chemistry 2018 Supporting Information A self-powered porous ZnS/PVDF-HFP mechanoluminescent composite film that
More informationSupporting 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 informationMagnesium-mediated Nucleophilic Borylation of Carbonyl Electrophiles
Supplementary Information for Magnesium-mediated Nucleophilic Borylation of Carbonyl Electrophiles Anne-Frédérique Pécharman, Michael S. Hill,* Claire L. McMullin* and Mary F. Mahon Department of Chemistry,
More informationSupporting information
Electronic Supplementary Material (ESI) for ChemComm. This journal is The Royal Society of Chemistry 2015 1 Supporting information Cryo-generated Ferrous-superoxo Porphyrin: EPR, Resonance Raman and DFT
More informationOrganic photodiodes constructed from a single radial heterojunction. microwire
Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C. This journal is The Royal Society of Chemistry 2016 Organic photodiodes constructed from a single radial heterojunction microwire
More informationSynergistic 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 informationCrystal structure landscape in conformationally flexible organo-fluorine compounds
Electronic Supplementary Material (ESI) for CrystEngComm. This journal is The Royal Society of Chemistry 2015 Supporting Information Crystal structure landscape in conformationally flexible organo-fluorine
More informationEffect of Mono- and Di-hydration on the Intramolecular Proton Transfers and Stability of Cyanuric Acid Isomers: A DFT Study
J. Chem. Sci. Vol. 128, No. 8, August 2016, pp. 1237 1244. c Indian Academy of Sciences. DOI 10.1007/s12039-016-1132-y Effect of Mono- and Di-hydration on the Intramolecular Proton Transfers and Stability
More informationSupporting Information (SI)
Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2014 Supporting Information (SI) A dioxadithiaazacrown ether-bodipy dyad Hg 2+ complex for detection
More informationA 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 informationElectronic Supporting Information
Electronic Supplementary Material (ESI) for Chemical Science. This journal is The Royal Society of Chemistry 2015 Electronic Supporting Information Materials and methods 1,2-Bis[2,5-dimethyl(3-thienyl)]ethane-1,2-dione
More informationSpin 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 informationSpin-Orbit Coupling, Spin-Spin, NMR and Electric Properties of Hydrogen Chloride Molecule
ercrcrs craeser Spin-Orbit Coupling, Spin-Spin, NMR and Electric Properties of Hydrogen Chloride Molecule Dhia Hamdi Al-Amiedy 1, Zeyad Adnan Saleh 2, Rajaa Khedir Al-Yasari 3 1 Physics Department, College
More informationSupplementary Information. Institut für Anorganische Chemie, Julius-Maximilians Universität Würzburg, Am Hubland, D Würzburg, Germany.
Electronic Supplementary Material (ESI) for ChemComm. This journal is The Royal Society of Chemistry 2014 Synthesis and Characterization of a Mercury-Containing Trimetalloboride Supplementary Information
More informationSupporting Information for
Supporting Information for A permutation approach to the assignment of the configuration to diastereomeric tetrads by comparison of experimental and ab initio calculated differences in NMR data Przemysław
More informationSynthesis, electrochemical and theoretical studies of. V-Shaped donor-acceptor hexaazatriphenylene. (HAT) derivatives for second harmonic generation
Synthesis, electrochemical and theoretical studies of V-Shaped donor-acceptor hexaazatriphenylene (HAT) derivatives for second harmonic generation Rafael Juárez a, b, Mar Ramos a, José L. Segura b *, Jesús
More informationSupporting 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 informationexcited state proton transfer in aqueous solution revealed
Supporting information for: Ultrafast conformational dynamics of pyranine during excited state proton transfer in aqueous solution revealed by femtosecond stimulated Raman spectroscopy Weimin Liu, Fangyuan
More information