重叠式乙烷构象是过渡态吗  

Is the Eclipsed Conformation of Ethane a Transition State

作　　者：邹寅星 李哲伟 刘阳秋 雷鸣[1] ZOU Yin-Xing;LI Zhe-Wei;LIU Yang-Qiu;LEI Ming(State Key Laboratory of Chemical Resource Engineering,Institute of Computational Chemistry,College of Chemistry,Beijing University of Chemical Technology,Beijing 100029,China)

机构地区：[1]北京化工大学化学学院化工资源有效利用国家重点实验室计算化学研究所,北京100029

出　　处：《化学教育（中英文）》2021年第2期80-83,共4页Chinese Journal of Chemical Education

基　　金：北京化工大学教学改革项目。

摘　　要：从化学和数学的角度指出乙烷的重叠式构象是过渡态而不是稳定构象,剖析分子旋转异构过程中的构象变化过渡态的本质。同时,采用Python语言编程实现了过渡态搜索算法并开展了乙烷旋转构象变化过渡态的自动搜索,成功得到旋转过渡态-重叠式乙烷结构,加深了对重叠式乙烷构象是乙烷旋转构象变化过程过渡态的理解和认识。This paper points out that the eclipsed conformation of ethane is a transition state instead of a stable conformation in the viewpoint of theoretical chemistry and mathematical analysis.And the nature of the conception of the transition state in the process of molecular rotation isomerism is unveiled.Meanwhile,a transition state automatic searching algorithm(chain-of-states algorithm)has been implemented based on Python platform and has been applied to the search the transition state of ethane internal rotation.The eclipsed conformation of ethane searched by CPR algorithm is proved to be a transition state,which is consistent with the calculated results using Gaussian 09 program.These may shed lights to understand conformation of ethane and the conception of transition state in the teaching of chemistry in universities.

关 键 词：重叠式乙烷构象 过渡态 转动位垒 势能面 

分 类 号：O623.11-4[理学—有机化学] G642[理学—化学]