A correlation between the mean polarizability of the “kinked” polycyclic aromatic hydrocarbons and the number of H…H bond critical points predicted by Atoms-in-Molecules theory

Abstract

Atoms-in-Molecules analysis of the “kinked” polycyclic aromatic hydrocarbons (phenanthrene, tetracene and pentacene isomers, etc.) indicates bond critical points between the hydrogen atoms of phenanthrene-like motifs in their molecules. Such a situation seems to be conflicting with the elementary chemical concepts and the corresponding experiments, so its adequacy to physical reality is under discussion. However, relations between the number of bond critical points and the molecular properties have not been currently studied. In the present density functional theory study, we have found correlations between the number of such critical points and the mean polarizability of polycyclic aromatic hydrocarbons. This can be regarded as a relation between the topography of electronic density and polarizability of the hydrocarbons under study that makes the results of Atoms-in-Molecules analysis closer to the measurable molecular properties.