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Issue 22, 2014
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The non-covalent nature of the molecular structure of the benzene molecule

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Abstract

The benzene molecule is one of the most emblematic systems in chemistry, with its structural features being present in numerous different compounds. We have carried out an analysis of the influence of quantum mechanical interference on the geometric features of the benzene molecule, showing that many of the characteristics of its equilibrium geometry are a consequence of non-covalent contributions to the energy. This result implies that quasi-classical reasoning should be sufficient to predict the defining aspects of the benzene structure such as its planarity and equivalence of its bond lengths.

Graphical abstract: The non-covalent nature of the molecular structure of the benzene molecule

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Article information


Submitted
12 Dec 2013
Accepted
01 Apr 2014
First published
02 Apr 2014

Phys. Chem. Chem. Phys., 2014,16, 11024-11030
Article type
Paper
Author version available

The non-covalent nature of the molecular structure of the benzene molecule

T. M. Cardozo, F. Fantuzzi and M. A. C. Nascimento, Phys. Chem. Chem. Phys., 2014, 16, 11024
DOI: 10.1039/C3CP55256J

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