高等学校化学学报 ›› 2000, Vol. 21 ›› Issue (12): 1922.

• 研究简报 • 上一篇    下一篇

卡宾与醚C——H键插入反应的理论研究(Ⅳ)——CX2(X=H,F,Cl)与甲基苄基醚C-H键的插入反应

林启君, 冯大诚, 戚传松   

  1. 山东大学化学学院, 济南 250100
  • 收稿日期:1999-09-30 出版日期:2000-12-24 发布日期:2000-12-24
  • 通讯作者: 冯大诚(1947年出生),男,教授,从事量子化学和分子反应动力学理论研究.
  • 基金资助:

    国家自然科学基金(批准号:29973021);山东省自然科学基金(批准号:Y98B09028)资助

Theoretical Studies on the C——H Bond Insertion Reaction of Carbenes with Ethers(Ⅳ) ——Insertion Reaction of CX2(X=H, F, Cl) with Benzyl Methyl Ether

LIN Qi-Jun, FENG Da-Cheng, QI Chuan-Song   

  1. College of Chemistry, Shandong University, Jinan 250100, China
  • Received:1999-09-30 Online:2000-12-24 Published:2000-12-24

关键词: 甲基苄基醚, 卡宾, 插入反应, 密度泛函方法

Abstract: The C——Hbond insertion reactions between benzyl methyl ether and CX2(X=H, F, Cl) have been studied by using density functional theory at B3LYP/631G*level.The potential barriers for the C——Hbond insertions in methyl group of benzyl methyl ether are123.3 kJ/mol(X=Cl) and240.4 kJ/mol(X=F), and those in benzyl group are37.5 kJ/mol(X=Cl) and112.2 kJ/mol(X=F) respectively.No potential barriers are present in both the insertion reactions with methylene groupThe C——Hbond insertion reactions between benzyl methyl ether and CX2(X=H,F,Cl) take place primarily at α carbon of the benzyl group and the phenyl group promotes the C-Hbond insertion by carbene at its neighboring α-carbon more easily

Key words: Benzyl methyl ether, Carbene, Insertion reaction, Density functional theory

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