| 2,2-二氟-1-溴-1-锂乙烯的结构及重排反应的理论研究 |
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| 引用本文： | 刘奉岭,陶景聪,于淑媛,王海燕. 2,2-二氟-1-溴-1-锂乙烯的结构及重排反应的理论研究[J]. 化学学报, 2004, 62(7): 729-732 |
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| 作者姓名： | 刘奉岭 陶景聪 于淑媛 王海燕 |
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| 作者单位： | 山东师范大学化学系,济南,250014;山东师范大学化学系,济南,250014;山东师范大学化学系,济南,250014;山东师范大学化学系,济南,250014 |
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| 基金项目： | 山东省自然科学基金 (No.Y2 0 0 2G1 1 )资助项目 |
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| 摘 要： | 用量子化学中的密度泛函DFT方法，在B3LYP／6-31G(d，p)水平上研究了2，2-二氟-1-溴-1-锂乙烯F2C—CLiBr的结构．结果表明，F2C=CLiBr有2种平衡结构，其中只有1种是稳定的．对稳定的平衡结构，找到了其可能的重排反应过渡态，根据计算得到的重排反应势垒，解释了氟原子只从溴原子对位发生迁移的原因．
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| 关 键 词： | 2 2-二氟-1-溴-1-锂乙烯 DFT B3LYP/6-31G(d p) 重排反应 势垒 |
Theoretical Studies on the Structure and Rearrangement Reaction of F2C(=)CLiBr |
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| Abstract: | Structures and stabilities of F 2CCLiBr have been determined by using DFT method at B3LYP/6-31G(d,p) level. The results show that F 2CCLiBr has two equilibrium geometries, but only one is stable structure. The transition-states of rearrangement reaction of the stable structure of F 2CCLiBr have been determined, and the potential barriers of rearrangement reactions have been obtained at B3LYP/6-31G(d,p) level. According to these barriers, the reason that F atom in the trans position with respect to the Br atom migrates almost exclusively has been explained here. |
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| Keywords: | F 2CCLiBr DFT B3LYP/6-31G(d p) rearrangement reaction potential barrier |
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