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Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/33964
Title: 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
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
URI: http://hdl.handle.net/10261/33964
DOI: DOI 10.1002/mrc.2543
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