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

*Bijbehorende auteur voor dit werk

OnderzoeksoutputAcademicpeer review

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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.

Originele taal-2English
Pagina's (van-tot)3327-3334
Aantal pagina's8
TijdschriftPhysical Chemistry Chemical Physics
Nummer van het tijdschrift5
StatusPublished - 7-feb-2021

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