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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.)

Analysis of CF center dot center dot center dot FC Interactions on Cyclohexane and Naphthalene Frameworks

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Cormanich, Rodrigo A. [1, 2] ; Rittner, Roberto [2] ; O'Hagan, David [1] ; Buehl, Michael [1]
Total Authors: 4
[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 Physical Chemistry A; v. 118, n. 36, p. 7901-7910, SEP 11 2014.
Web of Science Citations: 25

Intramolecular CF center dot center dot center dot FC interactions in selected organofluorine compounds (all-syn-1,2,3,4- and all-syn-1,2,4,5-tetrafluorocyclohexane, 1,8-difluoronaphthalene, 4,5-difluorophenanthrene, 2,2 `,5,5 `-tetrafluorobiphenyl) were studied at the MP2/aug-cc-pVDZ level using the recently developed noncovalent interaction (NCI) method. For the optimized minima, all CF center dot center dot center dot FC interactions that are identified by this method are classified as attractive, even in those cases where suitable isodesmic reaction energies fail to provide evidence for an energetic stabilization. Possible relations between these interactions and the observable J(FF) spinspin coupling constant values are discussed. (AU)

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