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
Topological Studies of Electron Densities on ClNCX(X=O,S,Se) Isomerization Reactions
摘要/Abstract
摘要：
采用MP2/6-311++G(2df)和B3LYP/6-311++G(2df)方法讨论了ClNCX→ClXCN(X=O,S,Se)异构化过程,解释了实验上更容易探测到ClNCO,ClSCN和ClSeCN的原因.对异构化过程进行了电子密度拓扑分析,讨论了异构化过程中化学键的断裂和生成规律,找到了反应中的T-型和环型过渡结构.
Abstract：
The isomerization reactions ClNCX→ClXCN(X=O,S,Se) have been studied at the levels of MP2/6-311++G(2df) and B3LYP/6-311++G(2df).The reasons of ClNCO,ClSCN and ClSeCN are more easily to form than respective isomers ClOCN,ClNCS and ClNCSe are given.The breakage and formation of the chemical bonds in the reactions have been discussed by the topological analysis method of electronic density,and the T-shaped and ring-shaped transition structures have been found in the reactions.