Studies on the Mechanism for the Bimolecular Metathesis Reaction CH3+HCl(←→)CH4+Cl

• 来源期刊: 中国化学(英文版)
• 学科: 化学
• 年，卷（期）: 2001,（9）
• 页码范围: 829-835
• 页数: 7页
• 分类号: O6
• 语种: 英文

摘要

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 boni-rupture electron transfer theory. The atom H in molecule HCl attacks the atom C, forming a transition state via the precursor complex and the electron-transfer happens in precursor complex.Ami the active energy, electronic coupling matrix element,the reorganization energy, and the reaction rate are obtained.