Model to study delocalization

Abstract

In order to gain insight into the nature of π delocalization and its role with regard to the geometry of a compound, we propose a simple model, M_n, to simulate the π-component of (CH)_n, where M is a hypothetical particle with virtual nuclear charge 3.18 and with only one electron in the atomic orbital 2p_π. Test calculations on cyclobutadiene and benzene show that the σ-frame prefers a regular geometry while π electrons tend to be localized.