| Full text | |
| Author(s): |
Cormanich, Rodrigo A.
;
Rittner, Roberto
;
O'Hagan, David
;
Buehl, Michael
Total Authors: 4
|
| Document type: | Journal article |
| Source: | Journal of Computational Chemistry; v. 37, n. 1, p. 9-pg., 2016-01-05. |
| Abstract | |
Weak inter- and intra-molecular C delta+ F delta- center dot center dot center dot C delta+=O delta- interactions were theoretically evaluated in 4 different sets of compounds at different theoretical levels. Intermolecular CH3F center dot center dot center dot C=O interactions were stabilizing by about 1 kcal mol(-1) for various carbonyl containing functional groups. Intramolecular CF center dot center dot center dot C=O interactions were also detected in aliphatic and fluorinated cyclohexane carbonyl derivatives. However, the stabilization provided by intramolecular CF center dot center dot center dot C=O interactions was not enough to govern the conformational preferences of compounds 2-4. (C) 2015 Wiley Periodicals, Inc. (AU) | |
| FAPESP's process: | 14/25903-6 - Molecular structure of some amino acids and dipeptides |
| Grantee: | Roberto Rittner Neto |
| Support Opportunities: | Regular Research Grants |
| FAPESP's process: | 11/01170-1 - Physicochemical studies of organic compounds: long range inractions and conformational analysis of organofluorine compounds. |
| Grantee: | Rodrigo Antonio Cormanich |
| Support Opportunities: | Scholarships in Brazil - Doctorate |