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

作者：Cormanich Rodrigo A; Rittner Roberto; O' Hagan David; Buehl Michael

来源：Journal of Physical Chemistry A, 2014, 118(36): 7901-7910.

DOI：10.1021/jp504568c

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 %26apos;,5,5 %26apos;-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.

• 出版日期2014-9-11