Electronic Structure Principles and Aromaticity

P. K. Chattaraj, U. Sarkar, and D. R. Roy

Department of Chemistry, Indian Institute of Technology, Kharagpur 721302, India

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.

Journal of Chemical Education 2007, 84, 354                   Full Text (PDF)

-- ThanhTruong - 11 Jul 2007