Theoretical studies of the benzene molecule: Magnetic susceptibility and nuclear shielding constants

Publisher Website
Google Scholar
Abstract
Coupled Hartree–Fock perturbation theory is employed to evaluate the magnetic susceptibility,proton and carbon shielding constants, and their gauge dependence in benzene within the framework of an LCAO approach retaining 198 CGTO’s as the basis set. The magnetic properties are rationalized by analyzing the orbital contributions: the theoretical results indicate that an important role is played by π electrons, which largely contribute to the determination of the bulk of magnetic susceptibility and shieldings. The basic soundness of the ring currentmodel for benzene seems to have been confirmed, but our findings demonstrate that also local electron circulations provide significant deshielding effects on the protonchemical shift and a relevant contribution to the in‐plane susceptibility.

This publication has 60 references indexed in Scilit: