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

作者：Alkorta Ibon^*; Blanco Fernando; Del Bene Janet E; Elguero Jose; Hernandez Folgado Laura; Jimeno Maria Luisa

来源：Magnetic Resonance in Chemistry, 2010, 48(1): 68-73.

DOI：10.1002/mrc.2543

• (1)H
• (13)C
• (19)F
• SOPPA
• EOM-CCSD
• SSCCs
• difluorobenzenes

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.

• 出版日期2010-1