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Title

Difluorobenzenes revisited: an experimental and theoretical study of spin–spin coupling constants for 1,2-, 1,3-, and 1,4-difluorobenzene

AuthorsAlkorta, Ibon ; Blanco, Fernando; Del Bene, Janet E.; Elguero, José ; Hernández-Folgado, Laura ; Jimeno, M. Luisa
Keywords1H
13C
19F
SOPPA
EOM-CCSD
SSCCs
Difluorobenzenes
Issue DateJan-2010
PublisherJohn Wiley & Sons
CitationMagnetic Resonance in Chemistry 48(1): 68-73 (2009)
AbstractThe experimental spin–spin coupling constants (SSCCs) for 1,3-and 1,4-difluorobenzene have been determined anew, and found to be consistent with previously determined values. SSCCs for 1,2-, 1,3-, and 1,4-difluorobenzene have been analyzed by comparing them with the coupling constants computed using the second-order polarization propagator approximation (SOPPA) and the equation-of-motion coupled cluster singles and doubles method (EOM-CCSD). Eighty experimental values have been analyzed using SOPPA calculations, and a subset of 40 values using both SOPPA and EOM-CCSD approaches. One-bond coupling constants 1J(C–C) and 1J(C–F) are better described by EOM-CCSD, whereas one-bond 1J(C–H) values are better described by SOPPA. An empirical equation is presented which allows for the prediction of unknown coupling constants from computed SOPPA values. A similar approach may prove useful for predicting coupling constants in larger systems.
Publisher version (URL)http://dx.doi.org/10.1002/mrc.2543
URIhttp://hdl.handle.net/10261/33964
DOI10.1002/mrc.2543
ISSN0749-1581
E-ISSN1097-458X
Appears in Collections:(CENQUIOR) Artículos
(IQM) Artículos
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