高等学校化学学报2001，Vol.22Issue(1)：127-129,3.
六氯苯与OH自由基的反应
Studies on the Reaction of OH Radical with Hexachlorobenzene
王鹤峰 1李兆龙 1朱卡克 1王育彬 1文振翼 1黄明宝2
作者信息
- 1. 西北大学现代物理研究所,
- 2. 中国科学技术大学研究生院化学部,
- 折叠
摘要
Abstract
DFT and AM1 methods were used to study the reaction of OH radical with hexachlorobenzene (HCB).The optimized structures of the reactants,the products and the transition states were found.A reasonable reaction path was determined through IRC calculations.The activation energy obtained is in good agreement to the experimental value.关键词
六氯苯/密度泛函理论/AM1分类
化学化工引用本文复制引用
王鹤峰,李兆龙,朱卡克,王育彬,文振翼,黄明宝..六氯苯与OH自由基的反应[J].高等学校化学学报,2001,22(1):127-129,3.
