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

Authors:Alkorta, Ibon
Blanco, Fernando
Del Bene, Janet E.
Elguero, José
Hernandez-Folgado, Laura
Jimeno, M. Luisa
Keywords:1H, 13C, 19F, SOPPA, EOM-CCSD, SSCCs, Difluorobenzenes
Issue Date:2009
Publisher:John Wiley & Sons
Citation:Magnetic Resonance in Chemistry 48(1) : 68-73 (2009)
Abstract:The 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
???metadata.dc.identifier.doi???:DOI 10.1002/mrc.2543
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