13C Chemical Shielding Tensors Research Articles

Theoretical Determination of the Principal Axes of 13C Chemical Shielding Tensors and their Relationship to the Anisotropies in Some Organic Compounds

Abstract The principal axes and values for the 13C chemical shielding tensors of carbonyl compounds (formaldehyde, acetaldehyde, acetone, and formic acid), methanol, and n-paraffins (propane and n-butane) have been determined theoretically by the LCGI–MO theory using the MINDO/2 method. Further, their anisotropies have been estimated. These results have then been discussed by comparing them with the observation of Pines et al. and in part compared with the anisotropies in the literature calculated by using other theoretical methods.