Cardozo, Thiago Messias, Fantuzzi, Felipe, Chaer Nascimento, Marco Antonio (2014) The non-covalent nature of the molecular structure of the benzene molecule. Physical Chemistry Chemical Physics, 16 . pp. 11024-11030. ISSN 1463-9076. E-ISSN 1463-9084. (doi:10.1039/C3CP55256J) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) (KAR id:98577)
| The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided. (Contact us about this Publication) | |
| Official URL: https://doi.org/10.1039/C3CP55256J |
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.
| Item Type: | Article |
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| DOI/Identification number: | 10.1039/C3CP55256J |
| Subjects: | Q Science > QD Chemistry |
| Divisions: | Divisions > Division of Natural Sciences > Chemistry and Forensics |
| Funders: |
Coordenação de Aperfeicoamento de Pessoal de Nível Superior (https://ror.org/00x0ma614)
National Council for Scientific and Technological Development (https://ror.org/03swz6y49) |
| Depositing User: | Felipe Fantuzzi |
| Date Deposited: | 01 Dec 2022 00:09 UTC |
| Last Modified: | 05 Nov 2024 13:03 UTC |
| Resource URI: | https://kar.kent.ac.uk/id/eprint/98577 (The current URI for this page, for reference purposes) |
University of Kent Author Information
Fantuzzi, Felipe.
| Creator's ORCID: |
 https://orcid.org/0000-0002-8200-8262
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