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| Theoretical and Experimental Studies on the Reaction Mechanism of Cl2 ＋ I2- 2ICl | |
| 引用本文： | YANG Guo-Yinga YUAN Li-Xiaa SUN De-Shengb WANG Zun-Yaoa② JIANG Taoa a(College of Biological and Chemical Engineering,Jiaxing University,Jiaxing,Zhejiang 314001,China) b(School of Chemistry and Chemical Engineering,Nanjing University of Technology,Nanjing,Jiangsu 210009,China). Theoretical and Experimental Studies on the Reaction Mechanism of Cl2 ＋ I2- 2ICl[J]. 结构化学, 2006, 25(8): 985-991 |
| 作者姓名： | YANG Guo-Yinga YUAN Li-Xiaa SUN De-Shengb WANG Zun-Yaoa② JIANG Taoa a(College of Biological and Chemical Engineering Jiaxing University Jiaxing Zhejiang 314001 China) b(School of Chemistry and Chemical Engineering Nanjing University of Technology Nanjing Jiangsu 210009 China) |
| 作者单位： | YANG Guo-Yinga YUAN Li-Xiaa SUN De-Shengb WANG Zun-Yaoa② JIANG Taoa a(College of Biological and Chemical Engineering，Jiaxing University，Jiaxing，Zhejiang 314001，China) b(School of Chemistry and Chemical Engineering，Nanjing University of Technology，Nanjing，Jiangsu 210009，China) |
| 摘 要： | 1 INTRODUCTION The reactions between halogen and halogen are basic reactions in chemistry. Especially, in the syn- thesis of iodo-substituted aromatic hydrocarbon, the reaction Cl2 I2 = 2ICl could heighten the usage of iodine atom to 100%. So far, to the best of our know- ledge, the studies about halogen-halogen reaction mechanisms are very few. In detail, only the struc- ture and stability studies of X2Y- (X, Y = Cl, Br and I) ions by calculating reaction potential energy sur- face… |
| 关 键 词： | 氯 碘 氯化碘 过渡态 密度函数理论 分光光度测定法 反应机理 |
Theoretical and Experimental Studies on the Reaction Mechanism of Cl2+I2=2ICl |
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| YANG Guo-Ying,YUAN Li-Xia,SUN De-Sheng,WANG Zun-Yao,JIANG Tao. Theoretical and Experimental Studies on the Reaction Mechanism of Cl2+I2=2ICl[J]. Chinese Journal of Structural Chemistry, 2006, 25(8): 985-991 | |
| Authors: | YANG Guo-Ying YUAN Li-Xia SUN De-Sheng WANG Zun-Yao JIANG Tao |
| Affiliation: | 1. College of Biological and Chemical Engineering,Jiaxing University, Jiaxing, Zhejiang 314001, China 2. School of Chemistry and Chemical Engineering,Nanjing University of Technology, Nanjing, Jiangsu 210009, China |
| Abstract: | The gas phase reaction mechanism of Cl2 I2 = 2ICl has been theoretically investigated by DFT method at the B3LYP/3-21G* level. Transition states of three reaction channels were consequently given. The results indicate that in the title reaction the least activation energy of bi-molecular reaction was smaller than the dissociation energies of I2 and Cl2, and thus the reaction mechanism was the course of molecule-molecule interaction at low reaction rate. If other factors such as illumination were taken into account, I2 could dissociate into I atoms and then react with Cl2, or Cl2 dissociates into Cl atoms and reacts with I2. These were photochemical reactions with high reaction speed. The theoretical results were further validated with absorbance measurement at 516 nm. |
| Keywords: | chlorine iodine iodine chloride transition state density functional theory spectrophotometry |
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