Cross-cluster transition-metal bonding in oblato-nido dimetallaboranes unveiled 
by topological analysis

Boucher, Benoît; Halet, Jean-Francois; Kohout, Miroslav

doi:10.1016/j.comptc.2015.06.029

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Cross-cluster transition-metal bonding in oblato-nido dimetallaboranes unveiled by topological analysis

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Boucher, Benoît
Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Kohout, Miroslav
Miroslav Kohout, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Citation

Boucher, B., Halet, J.-F., & Kohout, M. (2015). Cross-cluster transition-metal bonding in oblato-nido dimetallaboranes unveiled by topological analysis. Computational & Theoretical Chemistry, 1068, 134-141. doi:10.1016/j.comptc.2015.06.029.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0028-47E0-F

Abstract

The bonding situation for the oblato-nido dimetallaboranes (CpV)(2)B5H11 and (Cp*T)(2)B5H5+x, where T= Ta, Cr, Mo, W, Re and Cp*= C5Me5, was analyzed using the corresponding model series with Cp* replaced by the cyclopentadienyl C5H5. The application of different bonding indicators revealed that both through-space and through-bond (via boron atoms of the ring) interactions account for a substantial metal-metal bond. (C) 2015 Elsevier B.V. All rights reserved.