高等学校化学学报

高等学校化学学报 ›› 1995, Vol. 16 ›› Issue (7): 1078.

• 论文 • 上一篇    下一篇

NH3R++NHR2(R=H,CH3)体系质子传递反应的从头算研究

冯大诚, 蔡政亭, 居冠之, 邓从豪   

  1. 山东大学理论化学研究室, 济南, 250100
  • 收稿日期:1994-10-25 修回日期:1995-03-22 出版日期:1995-07-24 发布日期:1995-07-24
  • 通讯作者: 冯大诚,男,47岁,副教授.
  • 作者简介:冯大诚,男,47岁,副教授.
  • 基金资助:

    国家自然科学基金

An ab initio Study on Proton Transfer Reactions of NH3R++NHR2(R=H,CH3)

FENG Da-Cheng, CAI Zheng-Ting, JU Guan-Zhi, DENG Cong-Hao   

  1. Theoretical Chemistry Institute, Shandong University, Jinan, 250100
  • Received:1994-10-25 Revised:1995-03-22 Online:1995-07-24 Published:1995-07-24

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摘要： 用从头计算法在HF/6-31G*基组水平上研究了NH4++NH3→NH3+NH4+,NH4++NH2CH3→NH3+NH3CH3+,NH4++NH(CH3)2→NH3+NH2(CH3)2+以及NH3CH3++NH2CH3→NH2CH3+NH3CH3+等4个体系的质子传递反应的机理.结果表明:(1)上述质子传递反应均具有双阱型的势能面,质子沿N(1)、N(2)连线直接传递;(2)质子受体分子中的甲基对质子传递起促进作用,而质子给体离子中的甲基则阻碍质子的传递。

关键词: 质子传递, 反应机理, 从头计算, 甲基取代效应

Abstract: Proton transfer processes of the system NH4++NH3→NH3+NH4+, NH4++NH2CH3→NH3+NH3CH3+, NH4++NH(CH3)2→NH3+NH2(CH3)2+and NH3CH3++NH2CH3→NH2CH3+NH3CH3+have been studied by ab initio SCF method at RHF/6-31G*level. The results show that: (1) there are two potential wells on each potential surface of these four systems and the proton transfers directly along the line between the two nitrogen atoms; (2) the methyl substitutent in the molecule which accepts proton promotes the proton transfer and that in the molecule which donates proton hinders the proton transfer.

Key words: Proton transfer, Reactive mechanism, ab initiomethod, Methyl substituting effect

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