MODEL TO STUDY DELOCALIZATION

摘要

In order to gain insight into the nature of pi delocalization and its role with regard to the geometry of a compound, we propose a simple model, M(n), to simulate the pi-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(pi). Test calculations on cyclobutadiene and benzene show that the sigma-frame prefers a regular geometry while pi electrons tend to be localized.