高等学校化学学报 ›› 1997, Vol. 18 ›› Issue (10): 1688.

• 论文 • 上一篇    下一篇

硝酸甲酯与不同亲核试剂的SN2反应的理论研究

贡雪东, 肖鹤鸣, 高贫   

  1. 南京理工大学化工学院, 南京 210094
  • 收稿日期:1996-07-10 出版日期:1997-10-24 发布日期:1997-10-24
  • 通讯作者: 肖鹤鸣.
  • 作者简介:贡雪东, 男, 30岁, 博士.讲师.
  • 基金资助:

    国防科工委兵器总公司预研基金

Theoretical Study on SN2 Reactions Between Methyl Nitrate and Various Nucleophiles

GONG Xue-Dong, XIAO He-Ming, GAO Pin   

  1. Institute of Chemical Engineering, Nanjing University of Science and Technology, Naming 210094
  • Received:1996-07-10 Online:1997-10-24 Published:1997-10-24

摘要: 用从头计算和半经验分子轨道AM1方法分别对系列亲核试剂和硝酸甲酯的电子结构以及它们之间的气相SN2反应进行了理论研究,揭示了反应过程中体系的结构、能量和电荷的递变规律.由反应活化能得出这些亲核试剂的亲核性次序为:OH->F->I->NO3->CN->Br->Cl->N3-

关键词: 硝酸甲酯, 亲核试剂, 亲核性, SN2反应, MOAM1方法

Abstract: Ab initio and semi-empirical NO AM1 methods have been employed to study theelectronic structures of a series of nucleophiles and methyl nitrate, and the gas-phase SN2reactions between them. The regularity of changes of structure, energy and charge during thereaction are investigated. According to the calculated activation energies of the reactions, themagnitude of the nucleophilicity of eight nucleophilies is given asOH->F->I->NO3->CN->Br->Cl->N3-.

Key words: Methyl nitrate, Nucleophile, Nucleophilicity, SN2 reaction, MO AM1 method

中图分类号: 

TrendMD: