Model to study delocalization
- 1 January 1995
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions
- Vol. 91 (2) , 241-243
- https://doi.org/10.1039/ft9959100241
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.Keywords
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