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One‐carbon unit transfer quantum study of 1,10‐CH + ‐tetrahydroquinoxaline analog
Author(s) -
ChuanSong Qi,
DaCheng Feng,
CongMin Kang,
ZhengTing Cai
Publication year - 2003
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10518
Subject(s) - methylamine , proton , transfer (computing) , chemistry , quantum , path (computing) , unit (ring theory) , catalysis , energy transfer , computational chemistry , atomic physics , physics , quantum mechanics , chemical physics , organic chemistry , mathematics , mathematics education , parallel computing , computer science , programming language
Quantum mechanics is used in this article to study one‐carbon unit's transfer from 1,10‐tetrahydroquinoxaline analog to methylamine. The computation result shows this reaction can be completed via two paths. Each path experiences two processes of proton transferring and bond rupturing. The structures and energies of all possible stationary points have been calculated by different methods. By analyzing the result, we can find that along the reaction route the proton transfer reaction has the highest energy barrier, which indicates that a general‐acid catalysis exists in this reaction. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003