biostudies-literatureUnknown45(4)Zhang XIn 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<sub>2</sub>GeLiCl with acetone firstly generates an oxagermacyclopropane c-H<sub>2</sub>GeOC(CH<sub>3</sub>)<sub>2</sub> and then c-H<sub>2</sub>GeOC(CH<sub>3</sub>)<sub>2</sub> 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, weTurkish journal of chemistry1125-1132https://www.ebi.ac.uk/biostudies/studies/S-EPMC8520399biostudies-literatureTheoretical investigation on the addition reaction of the germylenoid H<sub>2</sub>GeLiCl with acetone.PMC8520399Li WZhang XYan BfalseTheoretical investigation on the addition reaction of the germylenoid H<sub>2</sub>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<sub>2</sub>GeLiCl with acetone firstly generates an oxagermacyclopropane c-H<sub>2</sub>GeOC(CH<sub>3</sub>)<sub>2</sub> and then c-H<sub>2</sub>GeOC(CH<sub>3</sub>)<sub>2</sub> 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, we2021-01-01T00:00:00Z20212025-04-04T22:43:09.709Z2025-04-04T22:43:09.709ZS-EPMC85203993470743810.3906/kim-2012-35