Ab initio quantum chemical studies of six-center bond exchange reactions among halogen and halogen halide molecules

被引：0
|
作者：
Noorbatcha, I. [1 ]
Arifin, B. [2 ]
Zain, S. M. [3 ]
机构：
[1] Int Islam Univ, Fac Engn, Dept Biotechnol Engn, Jalan Gombak, Kuala Lumpur 53100, Malaysia
[2] Univ Teachnol MARA, Fac Sci, Shah Alam, Malaysia
[3] Univ Malaya, Dept Chem, Kuala Lumpur, Malaysia
来源：
COMPUTATIONAL SCIENCE - ICCS 2007, PT 2, PROCEEDINGS | 2007年 / 4488卷
关键词：
ab initio; six-center bond exchange reaction; halogen; halogen halide;
D O I：
暂无
中图分类号：
TP301 [理论、方法];
学科分类号：
081202 ;
摘要：
The possibility of six-center bond exchange reaction among halogen and halogen halide molecules is confirmed using ab initio quantum chemical methods. The following reactions: (Cl-2)(2) + Br-2 -> 2 BrCl + Cl-2; (Cl-2)(2) + HI ->) HCl + ICl + Cl-2 and (HI)(2) + F-2 -> HF + HI + IF were studied. The energy barrier for these reaction were found to be very low (< 7 kcal mol). These results are consistent with the molecular beam results.
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页码：335 / +
页数：2
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