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

Remco W. A. Havenith*, Ana V. Cunha, Johannes E. M. N. Klein, Francesca Perolari, Xintao Feng

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

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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.

Original languageEnglish
Pages (from-to)3327-3334
Number of pages8
JournalPhysical Chemistry Chemical Physics
Volume23
Issue number5
DOIs
Publication statusPublished - 7-Feb-2021

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