Is the Eclipsed Conformation of Ethane a Transition State
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
Abstract 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.
ZOU Yin-Xing, LI Zhe-Wei, LIU Yang-Qiu, LEI Ming. Is the Eclipsed Conformation of Ethane a Transition State[J]. Chinese Journal of Chemical Education, 2021, 42(2): 80-83.
