Theoretical Evaluation of Electron Delocalization in Aromatic Molecules by Means of Atoms in Molecules (AIM) and Electron Localization Function (ELF)Topological Approaches

摘要

Benzene is the emblematic example of an aromatic molecule,and the problem of its structure has given rise to a chemical serial story running over several decades.The epistemological digest of this story written by Stephen G.Brush shows how this problem has been at the root of important concepts such as those of mesomery and resonance.Before the advent of quantum mechanics,chemists had thought of the benzene structures in terms of two center bonds attempting to preserve the valence of the carbon atom and to explain its chemical properties.