Open AccessTheoretical investigation on the addition reaction of the germylenoid H2GeLiCl with acetone
Author(s) -
Xiaolin Zhang,
Biao Yan,
Wenzuo Li
Publication year - 2021
Publication title -
turkish journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.239
H-Index - 46
eISSN - 1303-6130
pISSN - 1300-0527
DOI - 10.3906/kim-2012-35
Subject(s) - chemistry , acetone , computational chemistry , work (physics) , activation energy , potential energy , organic chemistry , thermodynamics , atomic physics , physics
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 2 GeLiCl with acetone firstly generates an oxagermacyclopropane c-H 2 GeOC(CH 3 ) 2 and then c-H 2 GeOC(CH 3 ) 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.