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Analysis of CF···FC interactions on cyclohexane and naphthalene frameworks

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OHagan_2014_JPCA_Analysis_AM.pdf (1.049Mb)
Date
11/09/2014
Author
Cormanich, Rodrigo A.
Rittner, Roberto
O'Hagan, David
Buehl, Michael
Funder
EPSRC
EPSRC
Grant ID
EP/L017911/1
EP/K022946/1
Keywords
Nuclear-magnetic-resonance
Spin coupling-constants
Intermolecular interactions
Organofluorine chemistry
Molecular-structure
Electron-density
Fluorine
Bond
NMR
Atoms
QD Chemistry
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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.
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
Publication
Journal of Physical Chemistry A
Status
Peer reviewed
DOI
https://doi.org/10.1021/jp504568c
ISSN
1089-5639
Type
Journal article
Rights
This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry A., copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://dx.doi.org/10.1021/jp504568c
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.).
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  • University of St Andrews Research
URI
http://hdl.handle.net/10023/7329

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