期刊信息
- 刊名： 河北师范大学学报（自然科学版）Journal of Hebei Normal University (Natural Science)
- 主办： 河北师范大学
- ISSN： 1000-5854
- CN： 13-1061/N
- 中国科技核心期刊
- 中国期刊方阵入选期刊
- 中国高校优秀科技期刊
- 华北优秀期刊
- 河北省优秀科技期刊
Quantum Chemical Studies on FNCX (X=O, S)Isomerization Reactions
摘要/Abstract
摘要：
采用MP2/6-311++G(2df)方法讨论了FNCX→FCNX(X=O,S)的异构化过程,优化得到了三元环过渡态的构型,讨论了异构化反应中反应物、过渡态、产物的构型、电子分布及能量等方面的变化.
Abstract：
The isomerization reaction of FNCX →FCNX (X =O,S)have been calculated at MP2/6-311 ++ G(2df)level and a three-membered ring transition state is found.The optimized geomet ries, total atomic charges and energies of the reactants, transition and products are discussed.
关键词
关键词：
FNCX(X=O,S)
;
异构化反应
;
内禀反应坐标法
Key words：
FNCX (X =O,S)
;
isomerization reactions
;
IRC
参考文献 5
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