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Citation: CHEN Xin, LI Ying. Cycloaddition Reaction Mechanism between Dichloromethylene Germylene and Methanethial[J]. Acta Physico-Chimica Sinica, ;2008, 24(12): 2229-2235. doi: 10.3866/PKU.WHXB20081214 shu

Cycloaddition Reaction Mechanism between Dichloromethylene Germylene and Methanethial

CHEN Xin ,
LI Ying

1.
College of Chemistry, Sichuan University, Chengdu 610064, P. R. China; Department of Chemistry and Life Sciences, West Anhui University, Lu’an 237000, Anhui Province, P. R. China

Received Date: 19 June 2008
Available Online: 20 October 2008

Theoretical calculations at MP2/6-311+G* level were employed to investigate various reaction mechanisms between singlet dichloromethylene germylene and methanethial. Calculation results indicate that the dominant reaction pathway for this reaction consists of three steps. The two reactants initially forman intermediate INT through a barrier-free exothermic reaction of 103.4 kJ·mol-1. This intermediate then isomerizes to P31 via a transition state TS3 with an energy barrier of 0.7 kJ·mol-1. P31 finally reacts with methanethial to form the germanic heteropolycyclic product P33 with an energy barrier of 32.3 kJ·mol-1. This cycloaddition reaction thus has excellent selectivity.
- Dichloromethylene germylene,
- Methanethial,
- Reaction mechanism,
- Selectivity
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