Issue 2, 1995

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, Mn, 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 2pπ. Test calculations on cyclobutadiene and benzene show that the σ-frame prefers a regular geometry while π electrons tend to be localized.

Article information

Article type
Paper

J. Chem. Soc., Faraday Trans., 1995,91, 241-243

Model to study delocalization

Y. Mo and Q. Zhang, J. Chem. Soc., Faraday Trans., 1995, 91, 241 DOI: 10.1039/FT9959100241

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