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.
H2GeLiCl, acetone, addition reaction, spiro-Ge-heterocyclic
ZHANG, XIAOLIN; YAN, BINGFEI; and LI, WENZUO
"Theoretical investigation on the addition reaction of the germylenoid H2GeLiCl with acetone,"
Turkish Journal of Chemistry: Vol. 45:
4, Article 12.
Available at: https://journals.tubitak.gov.tr/chem/vol45/iss4/12