碘催化下氯苯的氯代反应——用理论计算化学方法深度分析一道高考试题
柏一慧, 毛倩芸, 张恬, 王瑞哲

Iodine-Catalyzed Chlorination of Chlorobenzene: Application of Theoretical and Computational Chemistry for the In-Depth Analysis of a College Entrance Exam Question
Yihui Bai, Qianyun Mao, Tian Zhang, Ruizhe Wang
表1 碘、氯及氯代碘的优化分子结构与能量
序号物质优化结构能量(hartree a)
1I2−22.80
2Cl2−920.43
3I2-Cl2−943.21
4ICl-471.61
5ICl-ICl−943.22
6ICl3−1392.03
7ICl5−2312.45