Investigation on the Intramolecular Proton Transfer Mechanism of [Cp2MHn](Cp=C5H5, M=Mo, W, Re; n=1∼2) with tBuBCl2
Inorganica Chimica Acta（2019）
Abstract
In n-pentane, Cp2WH2+ tBuBCl2 and Cp2ReH + tBuBCl2 reactions can be occurred easily due to the low energy barriers and high HOMO energy, no diene intermediate forms in the reaction process. However, the formation of [CpMoH3 (η5-C5H4BtBuCl2)] is difficult.
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Key words
Metallocene hydrides,tBuBCl2,Intramolecular proton transfer mechanism,Density functional theory
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