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

Autor(es)

Cormanich, Rodrigo A. ^{[1, 2]} ; Rittner, Roberto ^[2] ; O'Hagan, David ^[1] ; Buehl, Michael ^[1]

Afiliação do(s) autor(es)

^[1] Univ St Andrews, Sch Chem, St Andrews KY16 9ST, Fife - Scotland

^[2] Univ Estadual Campinas, Inst Chem, BR-13083971 Campinas, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: Journal of Physical Chemistry A; v. 118, n. 36, p. 7901-7910, SEP 11 2014.
• Citações Web of Science: 25

Resumo

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)

• 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