Theoretical investigation on the addition reaction of the germylenoid H₂GeLiCl with acetone.

ABSTRACT: 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 H₂GeLiCl with acetone firstly generates an oxagermacyclopropane c-H₂GeOC(CH₃)₂ and then c-H₂GeOC(CH₃)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

SUBMITTER: Zhang X 

PROVIDER: S-EPMC8520399 | biostudies-literature | 2021

REPOSITORIES: biostudies-literature