title: Difluorobenzenes revisited: an experimental and theoretical study of spin-spin coupling constants for 1,2-, 1,3-, and 1,4-difluorobenzene.
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 (1)J(C-C) and (1)J(C-F) are better described by EOM-CCSD, whereas one-bond (1)J(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.
authors: Instituto de Química Médica (CSIC), Juan de la Cierva, 3, E-28006 Madrid, Spain. ibon@iqm.csic.es
authors: Ibon
authors: I
authors: Alkorta
authors: Fernando
authors: F
authors: Blanco
authors: Janet E
authors: JE
authors: Del Bene
authors: José
authors: J
authors: Elguero
authors: Laura
authors: L
authors: Hernández-Folgado
authors: María-Luisa
authors: ML
authors: Jimeno
mesh_terms: D003198:Computer Simulation; D005464:Fluorobenzenes / Q000737:chemistry*; D015394:Molecular Structure
chemical_list: D005464:Fluorobenzenes