Theoretical investigation on the addition reaction of the germylenoid H(2)GeLiCl with acetone

In this work, theoretical calculations were performed on the addition reaction of the germylenoid H2GeLiCl with acetone. The DFT M06-2X method was used to optimize the geometries of the whole stationary points on the potential energy surfaces and the QCISD method to calculate the single-point energy. The results reveal that the addition reaction of H(2)GeLiCl with acetone firstly generates an oxagermacyclopropane c-H(2)GeOC(CH(3))(2) and then c-H(2)GeOC(CH(3))(2) further reacts with acetone along two possible pathways, pathway I and pathway II, in which the 2,4-dioxagermolane is formed at the end of pathway I and 2,5-dioxagermolane is formed at the end of pathway II, respectively. According to the calculated barrier heights, we can deduce that the pathway I is more favorable than pathway II. The computational results suggest that this reaction model can provide new inspiration for the synthesis of heterocyclic germanium compounds.