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: 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 d_yz orbital becomes more accessible.

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