Turkish Journal of Chemistry
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.
DOI
10.3906/kim-2012-35
Keywords
H2GeLiCl, acetone, addition reaction, spiro-Ge-heterocyclic
First Page
1125
Last Page
1132
Recommended Citation
ZHANG, X, YAN, B, & LI, W (2021). Theoretical investigation on the addition reaction of the germylenoid H2GeLiCl with acetone. Turkish Journal of Chemistry 45 (4): 1125-1132. https://doi.org/10.3906/kim-2012-35
