{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["45(4)"],"submitter":["Zhang X"],"pubmed_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 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, we"],"journal":["Turkish journal of chemistry"],"pagination":["1125-1132"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC8520399"],"repository":["biostudies-literature"],"pubmed_title":["Theoretical investigation on the addition reaction of the germylenoid H<sub>2</sub>GeLiCl with acetone."],"pmcid":["PMC8520399"],"pubmed_authors":["Li W","Zhang X","Yan B"],"additional_accession":[]},"is_claimable":false,"name":"Theoretical investigation on the addition reaction of the germylenoid H<sub>2</sub>GeLiCl with acetone.","description":"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, we","dates":{"release":"2021-01-01T00:00:00Z","publication":"2021","modification":"2025-04-04T22:43:09.709Z","creation":"2025-04-04T22:43:09.709Z"},"accession":"S-EPMC8520399","cross_references":{"pubmed":["34707438"],"doi":["10.3906/kim-2012-35"]}}