Abstract
Density functional calculations on [Nb(η-C 5H 5) 2(η 2-BH 4)], [Nb{H 2Si(η-C 5H 4) 2}(η 2-BH 4)] and [Nb{H 2C(η-C 5H 4) 2}(η 2-BH 4)], 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 BH 4 weakens as the metallocene unit becomes more bent, and that there is stronger bonding in the transition state as the d yz orbital becomes more accessible.
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