Theoretical investigation on the addition reaction of the germylenoid $H_2$ GeLiCl with acetone

Abstract

In this work, theoretical calculations were performed on the addition reaction of the germylenoid $H_2$ GeLiCl 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 H2 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.