화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.124, No.2, 371-378, 2020
Magnetically Induced Current Density in Nonplanar Fully Benzenoid Hydrocarbons
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.