Premium
Studies on the Mechanism for the Bimolecular Metathesis Reaction CH 3 + HCI ⇔︁ CH 4 + CI
Author(s) -
Zhou ZhengYu,
Chen Guang,
Zhou XinMing,
Fu Hui
Publication year - 2001
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.20010190904
Subject(s) - chemistry , electron transfer , atom (system on chip) , metathesis , salt metathesis reaction , reaction mechanism , successor cardinal , photochemistry , computational chemistry , chemical physics , catalysis , organic chemistry , mathematical analysis , mathematics , computer science , polymerization , embedded system , polymer
The geometry optimization of the transition state, the precursor complex and the successor complex was performed at the 6–311G* basis set level . From the analysis of the vibrational frequency of the precursor complex, transition state, successor complex and the isolated state, the reaction mechanism was derived which was complicated with the bond‐rupture electron transfer theory. The atom H in molecule HCI attacks the atom C, forming a transition state via the precursor complex and the electron‐transfer happens in precursor complex. And the active energy, electronic coupling matrix element, the reorganization energy, and the reaction rate are obtained.