引用本文:
陈新, 李瑛. 二氯乙烯锗烯与甲硫醛环加成的反应机理[J]. 物理化学学报,
2008, 24(12): 2229-2235.
doi:
10.3866/PKU.WHXB20081214
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
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
二氯乙烯锗烯与甲硫醛环加成的反应机理
English
Cycloaddition Reaction Mechanism between Dichloromethylene Germylene and Methanethial
Abstract:
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.
-
Key words:
-
Dichloromethylene germylene
- / Methanethial
- / Reaction mechanism
- / Selectivity
扫一扫看文章
计量
- PDF下载量: 1750
- 文章访问数: 3081
- HTML全文浏览量: 14
下载:
