Electronic Structure Principles and Aromaticity

Abstract

Principles of minimum energy, minimum polarizability, minimum electrophilicity, and maximum hardness dictate that the aromatic molecules are associated with low energy, low polarizability, low electrophilicity, and high hardness values. The antiaromatic molecules should possess high energy, high polarizability, high electrophilicity, and low hardness values. This fact is demonstrated through the B3LYP/6-311G** calculations on benzene and cyclobutadiene. Aromaticity in aluminum clusters is also analyzed.