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Bridging-terminal exchange in ansa-bridged tetrahydroborate niobocene compounds: a density functional study

Ashworth, Nicholas J.; Conway, Stephen L. J.; Green, Jennifer C. and Green, Malcolm L.H. (2000). Bridging-terminal exchange in ansa-bridged tetrahydroborate niobocene compounds: a density functional study. Journal of Organometallic Chemistry, 609(1-2) pp. 83–88.

DOI (Digital Object Identifier) Link: https://doi.org/10.1016/S0022-328X(00)00378-8
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Abstract

Density functional calculations on [Nb(η-C5H5)2(η2-BH4)], [Nb{H2Si(η-C5H4)2}(η2-BH4)] and [Nb{H2C(η-C5H4)2}(η2-BH4)], show the barrier to terminal-bridging hydrogen exchange decrease as the inter-ring angle increases, in agreement with earlier experimental data. The calculations suggest the bonding of BH4 weakens as the metallocene unit becomes more bent, and that there is stronger bonding in the transition state as the dyz orbital becomes more accessible.

Item Type: Journal Item
Copyright Holders: 2000 Elsevier Science S.A.
ISSN: 0022-328X
Keywords: molecular orbital; borohydride; ansa-ligands; terminal-bridge hydride exchange
Academic Unit/School: Other Departments > Research and Academic Strategy
Other Departments
Item ID: 48906
Depositing User: Stephen Conway
Date Deposited: 13 Mar 2017 12:45
Last Modified: 07 Dec 2018 10:49
URI: http://oro.open.ac.uk/id/eprint/48906
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