DOI: 10.1016/j.molstruc.2009.11.019

A SOPPA theoretical study of the spin-spin coupling constants of all fluorobenzenes C₆H_nF_6-n (n = 0-5)

The 295 experimental spin–spin coupling constants (SSCC) determined for fluorobenzenes were compared with the calculated ones using the second-order polarization propagator approximation (SOPPA). The agreement is, on the whole, good and the discrepancies were analyzed comparing couplings of the same class of coupling families.