Abstract
The mechanisms for the abstraction reactions of germylenes with oxirane and thiirane have been characterized in detail using density functional theory. All the stationary points were determined at the B3LYP/6-311++G (d, p) level of the theory. As a result, our theoretical investigations suggest that, irrespective of deoxygenation and desulfurization, the alkyl-substituted germylene abstractions are much more favorable than those of the π-donor-substituted germylenes. Moreover, for a given germylene, the desulfurization reaction is more exothermic as well as more kinetically favorable. Furthermore, a configuration mixing model based on the work of Pross and Shaik is used to rationalize the computational results. A comparison with carbene and silylene also led to the same result and the results obtained allowed a number of predictions to be made.
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