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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Inter- and Intramolecular CF center dot center dot center dot C=O Interactions on Aliphatic and Cyclohexane Carbonyl Derivatives

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Author(s):
Cormanich, Rodrigo A. [1, 2] ; Rittner, Roberto [2] ; O'Hagan, David [1] ; Buehl, Michael [1]
Total Authors: 4
Affiliation:
[1] Univ St Andrews, Sch Chem, St Andrews KY16 9ST, Fife - Scotland
[2] Univ Estadual Campinas, Inst Chem, BR-13083971 Campinas, SP - Brazil
Total Affiliations: 2
Document type: Journal article
Source: Journal of Computational Chemistry; v. 37, n. 1, SI, p. 25-33, JAN 5 2016.
Web of Science Citations: 3
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 type: 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 type: Scholarships in Brazil - Doctorate