1. Theoretical investigation on the addition reaction of the germylenoid H2GeLiCl with acetone
- Author
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Xiao-Lin Zhang, Bing-Fei Yan, and Wenzuo Li
- Subjects
Germanium compounds ,chemistry.chemical_compound ,Work (thermodynamics) ,Addition reaction ,chemistry ,Computational chemistry ,Reaction model ,Acetone ,General Chemistry ,Stationary point ,Potential energy - 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 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.
- Published
- 2021
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