物理化学学报 >> 1993, Vol. 9 >> Issue (03): 305-310.doi: 10.3866/PKU.WHXB19930306

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取代基对α-氨基乙腈热解反应影响的研究

洪三国   

  1. 江西师范大学化学系，南昌 330027
  • 收稿日期:1991-12-19 修回日期:1992-03-17 发布日期:1993-06-15
  • 通讯作者: 洪三国

A Quantum Chemical Study on Substituent Effect of Thermolysis of RNHCN2CN

Hong San-Guo   

  1. Department of Chemistry, Jiangxi Normal University, Nanchang 330027
  • Received:1991-12-19 Revised:1992-03-17 Published:1993-06-15
  • Contact: Hong San-Guo

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摘要： 用MINDO/3方法洋细研究了取代基对α-氨基乙腈热消除反应的影响. 研究表明, 对于孤立分子的气相反应, 给电子基使活化势垒降低, 吸电子基使活化势垒上升; 而对OH~-催化下的反应, 给电子基和吸电子基均使活化势垒上升.

关键词: α-氨基乙腈, 热解, 过渡态

Abstract: MINDO/3 molecular orbital theory has been used study the substituent effect for the thermolysis of RNHCH_2CN. The results show that: (1) the thermolysis of RNHCH_2CN in gas phase is a charge transference reaction triggered by the transfering of atom H(5) with negative charge. The activation barrier, may be lowered by electron donating substituents, while the activation barrier may be raised by electron withdrawing substituents; (2) for this reaction catalyzed by group OH-, both the electron donating and withdrawing substituents show positive effect to the activation barrier.

Key words: α-aminonitrile, Thermolysis, Transition state