Ab initio calculation and experimental determination of the 13C chemical shielding tensors of 4,4′-dimethoxybiphenyl

Abstract

An ab initio calculation of the principal components of the 13C chemical shielding tensors of 4,4′-dimethoxybiphenyl are reported by employing the ab initio GIAO approach. The geometric parameters were optimized by using the Gaussian-92 program. The observed values of the 13C NMR chemical shifts of a powdered sample were determined by using the recently introduced magic angle turning (MAT) experiment. Theoretical calculations successfully reproduced the MAT experimental resonance peaks. The results presented in this paper demonstrate the importance of using tensor information in assigning the experimental resonances.