Delocalization energy retrieved from the current density tensor

Abstract

The anisotropy of the magnetically induced current density tensor can be computed by its original formulation, known in the literature as ACID, or by its revised definition AACID, which takes into account the asymmetric nature of the tensor. Integration over all molecular space of these two anisotropies allows the retrieval of two properties, which correlate with Hückel delocalization energy (HDE). When corrected for their dependency on the number of carbon atoms, only AACID keeps giving good correlations with the HDE. Application to a few non-planar isomers of benzene is also given.