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Issue 5, 2021
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The electronic structure of carbones revealed: insights from valence bond theory

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Abstract

In this contribution, we studied the OC–C bond in carbon suboxide and related allene compounds using the valence bond method. The nature of this bond has been the subject of debate, whether it is a regular, electron sharing bond or a dative bond. We compared the nature of this bond in carbon suboxide with the gold–CO bond in Au(CO)2+, which is a typical dative bond, and we studied its charge-shift bond character. We found that the C–CO bond in carbon suboxide is unique in the sense that it cannot be assigned as either a dative or electron sharing bond, but it is an admixture of electron sharing and dative components, together with a high contribution of ionic character. These findings provide a clear basis for distinguishing the commonly found dative bonds between ligands and transition metals and the present case of what may be described as coordinative bonding to carbon.

Graphical abstract: The electronic structure of carbones revealed: insights from valence bond theory

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Article information


Submitted
22 Sep 2020
Accepted
20 Jan 2021
First published
27 Jan 2021

This article is Open Access

Phys. Chem. Chem. Phys., 2021,23, 3327-3334
Article type
Paper

The electronic structure of carbones revealed: insights from valence bond theory

R. W. A. Havenith, A. V. Cunha, J. E. M. N. Klein, F. Perolari and X. Feng, Phys. Chem. Chem. Phys., 2021, 23, 3327
DOI: 10.1039/D0CP05007E

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