Analysis of CF···FC Interactions on Cyclohexane and Naphthalene Frameworks
Intramolecular CF···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...
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| Veröffentlicht in: | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2014-09, Vol.118 (36), p.7901-7910 |
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| container_title | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory |
| container_volume | 118 |
| creator | Cormanich, Rodrigo A Rittner, Roberto O’Hagan, David Bühl, Michael |
| description | Intramolecular CF···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···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 spin–spin coupling constant values are discussed. |
| doi_str_mv | 10.1021/jp504568c |
| format | Article |
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| title | Analysis of CF···FC Interactions on Cyclohexane and Naphthalene Frameworks |
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