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1. Unexpected higher stabilisation of two classical antiaromatic frameworks with a ruthenium fragment compared to the osmium counterpart: origin probed by DFT calculations.

Author

Wu, Jingjing, Hao, Yulei, An, Ke, and Zhu, Jun

Subjects
*DENSITY functional theory, *CHEMICAL stability, *ANTIAROMATICITY, *RUTHENIUM compounds, *BUTADIENE
Abstract

Density functional theory (DFT) calculations were carried out to investigate the stability and aromaticity of metallapentalocyclobutadienes. The results reveal unexpected higher stabilisation achieved with a 3d ruthenium fragment compared to the 4d osmium counterpart. Moreover, direct 1–3 metal–carbon bonding in the metallabutadiene unit of these two complexes is negligible. [ABSTRACT FROM AUTHOR]

Published
2016
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