Magnetically Induced Current Density in Nonplanar Fully Benzenoid Hydrocarbons

J Phys Chem A. 2020 Jan 16;124(2):371-378. doi: 10.1021/acs.jpca.9b10352. Epub 2019 Dec 31.

Abstract

In our recent paper, the effects of molecular planarity on the local aromaticity in several series of increasingly planar fully benzenoid hydrocarbons were examined. It was found that the Clar formulas can provide correct information on the local aromaticity distribution even in nonplanar fully benzenoid systems. In the present work, the influence of molecular planarity on the ab initio magnetically induced current densities was examined for the same sets of molecules. The planarity effects were rationalized by examining the origins of the induced current density through the virtual transitions between occupied and unoccupied molecular orbitals.