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Analysis of CF···FC interactions on cyclohexane and naphthalene frameworks
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dc.contributor.author | Cormanich, Rodrigo A. | |
dc.contributor.author | Rittner, Roberto | |
dc.contributor.author | O'Hagan, David | |
dc.contributor.author | Buehl, Michael | |
dc.date.accessioned | 2015-08-25T23:10:52Z | |
dc.date.available | 2015-08-25T23:10:52Z | |
dc.date.issued | 2014-09-11 | |
dc.identifier | 159999712 | |
dc.identifier | 0c17156e-a0b1-4896-852f-f1ce614535d4 | |
dc.identifier | 000341619700028 | |
dc.identifier | 84908053425 | |
dc.identifier | 000341619700028 | |
dc.identifier.citation | Cormanich , R A , Rittner , R , O'Hagan , D & Buehl , M 2014 , ' Analysis of CF···FC interactions on cyclohexane and naphthalene frameworks ' , Journal of Physical Chemistry A , vol. 118 , no. 36 , pp. 7901-7910 . https://doi.org/10.1021/jp504568c | en |
dc.identifier.issn | 1089-5639 | |
dc.identifier.other | ORCID: /0000-0002-1095-7143/work/48131838 | |
dc.identifier.other | ORCID: /0000-0002-0510-5552/work/68281199 | |
dc.identifier.uri | https://hdl.handle.net/10023/7329 | |
dc.description | The authors thank EaStCHEM, the Royal Society (for a Wolfson Merit Award for D.O’H.) and CNPq and FAPESP are also gratefully acknowledged for the studentships (to R.A.C. #2011/01170-1, FAPESP), as is CNPq for the fellowship (R.R.). | en |
dc.description.abstract | 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 JFF spin–spin coupling constant values are discussed. | |
dc.format.extent | 10 | |
dc.format.extent | 1100913 | |
dc.language.iso | eng | |
dc.relation.ispartof | Journal of Physical Chemistry A | en |
dc.subject | Nuclear-magnetic-resonance | en |
dc.subject | Spin coupling-constants | en |
dc.subject | Intermolecular interactions | en |
dc.subject | Organofluorine chemistry | en |
dc.subject | Molecular-structure | en |
dc.subject | Electron-density | en |
dc.subject | Fluorine | en |
dc.subject | Bond | en |
dc.subject | NMR | en |
dc.subject | Atoms | en |
dc.subject | QD Chemistry | en |
dc.subject.lcc | QD | en |
dc.title | Analysis of CF···FC interactions on cyclohexane and naphthalene frameworks | en |
dc.type | Journal article | en |
dc.contributor.sponsor | EPSRC | en |
dc.contributor.sponsor | EPSRC | en |
dc.contributor.institution | University of St Andrews. School of Chemistry | en |
dc.contributor.institution | University of St Andrews. EaSTCHEM | en |
dc.contributor.institution | University of St Andrews. Biomedical Sciences Research Complex | en |
dc.identifier.doi | 10.1021/jp504568c | |
dc.description.status | Peer reviewed | en |
dc.date.embargoedUntil | 2015-08-26 | |
dc.identifier.grantnumber | EP/L017911/1 | en |
dc.identifier.grantnumber | EP/K022946/1 | en |
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