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Ashworth, Nicholas J.; Conway, Stephen L. J.; Green, Jennifer C. and Green, Malcolm L.H.
(2000).
DOI: https://doi.org/10.1016/S0022-328X(00)00378-8
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.
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About
- Item ORO ID
- 48906
- Item Type
- Journal Item
- ISSN
- 0022-328X
- Keywords
- molecular orbital; borohydride; ansa-ligands; terminal-bridge hydride exchange
- Academic Unit or School
-
Other Departments > Research, Enterprise and Scholarship
Other Departments - Copyright Holders
- © 2000 Elsevier Science S.A.
- Depositing User
- Stephen Conway