摘要
The reaction mechanism of OXO(X=Cl, Br) with H(2\%S\%) was studied theoretically by using the B3LYP/6-311+G(3df, 3pd) and the high-level electron-correlation QCISD(T)/6-311+G ** at single-point. The results show that the mechanism for the title reaction involves three channels, from which OH+XO, HO 2+X and HX+O 2 products could be obtained, respectively. Therefore, the channel to yield the products OH+XO is the dominant one in agreement with the experiments.
The reaction mechanism of OXO(X=Cl, Br) with H(2\%S\%) was studied theoretically by using the B3LYP/6-311+G(3df, 3pd) and the high-level electron-correlation QCISD(T)/6-311+G ** at single-point. The results show that the mechanism for the title reaction involves three channels, from which OH+XO, HO 2+X and HX+O 2 products could be obtained, respectively. Therefore, the channel to yield the products OH+XO is the dominant one in agreement with the experiments.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2004年第11期2128-2130,共3页
Chemical Journal of Chinese Universities
基金
教育部跨世纪优秀人才培养计划基金(教技函[2001]3)资助.
关键词
OXO
微观反应机理
过渡态
OXO
Microscopic reaction mechanism
Transition state
