| Texto completo | |
| Autor(es): |
Cormanich, Rodrigo A.
[1, 2, 3]
;
Durie, Alastair
[2, 3]
;
Bjornsson, Ragnar
[4]
;
Rittner, Roberto
[1]
;
O'Hagan, David
[2, 3]
;
Buehl, Michael
[2, 3]
Número total de Autores: 6
|
| Afiliação do(s) autor(es): | [1] Univ Estadual Campinas, Inst Chem, BR-13083970 Campinas, SP - Brazil
[2] Univ St Andrews, EastChem Sch Chem, St Andrews KY16 9ST, Fife - Scotland
[3] Univ St Andrews, Ctr Magnet Resonance, St Andrews KY16 9ST, Fife - Scotland
[4] MPI Chem Energy Convers, D-45470 Mulheim - Germany
Número total de Afiliações: 4
|
| Tipo de documento: | Artigo Científico |
| Fonte: | Helvetica Chimica Acta; v. 97, n. 6, p. 797-807, JUN 2014. |
| Citações Web of Science: | 5 |
| Resumo | |
H-1-NMR Chemical shifts of all-syn-1,2,4,5-tetrafluorocyclohexane (1), all-syn-1,2,3,4-tetrafluorocyclohexane (2), and their complexes with benzene are calculated at the BHandH/6-311+G(2d,p) level. The observed shielding of certain resonances on going from CD2Cl2 to (D-8) toluene solution is qualitatively reproduced in these model calculations, in particular when standard B3LYP/def2-TZVP optimised geometries are employed. The results are interpreted with the quantum theory of atoms in molecules (QTAIM) and non-covalent interactions (NCI) methods, and they indicate that aromatic molecules bind strongly (1.6 kcal mol(-1)) to the `positive face' of these molecules. The level of theory is validated for the new compound all-syn-1,2,4,5-tetrafluoro-3-phenylcyclohexane (3), where a recently developed QM/MM protocol for optimisation of molecular crystals afforded excellent agreement between the B3LYP/def2-TZVP structure and that observed in the solid. (AU) | |
| Processo FAPESP: | 11/01170-1 - Estudos físico-químicos de compostos orgânicos: interações de longa distância e análise conformacional de compostos organofluorados |
| Beneficiário: | Rodrigo Antonio Cormanich |
| Modalidade de apoio: | Bolsas no Brasil - Doutorado |
| Processo FAPESP: | 12/03933-5 - Equilíbrios conformacionais e interações intramoleculares em uma série de aminoácidos: abordagem teórica e experimental |
| Beneficiário: | Roberto Rittner Neto |
| Modalidade de apoio: | Auxílio à Pesquisa - Regular |