高等学校化学学报

高等学校化学学报 ›› 1988, Vol. 9 ›› Issue (2): 149.

• 论文 • 上一篇    下一篇

甲亚胺系列气态分子结构及反应性质的ab initio研究

戴树珊1, 王美行2, 马忠新1   

  1. 1. 云南大学化学系;
    2. 云南民族学院化学系
  • 收稿日期:1986-08-27 出版日期:1988-02-24 发布日期:1988-02-24
  • 基金资助:

    中国科学院科学基金

An Ab Initio Study on the Structures and Properties of the Series of Methylenimine in Gas-Phase

Dai Shushan1, Ma Zhongxin2, Wang Meixing1   

  1. 1. Department of Chemistry, Yunnan University, Kunming;
    2. Department of Chemistry, Yunnan Institute of the Nationalities, Kunming
  • Received:1986-08-27 Online:1988-02-24 Published:1988-02-24

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摘要： 本文采用SCFMOabinitio法,用能量梯度优化(STO-3G和3-21G)给出了甲亚胺系列气态分子及有关离子的几何构型,研究了该系列分子的气相酸度及有H2C=N-参与的系列反应的△E,计算结果与实验值符合较好。

Abstract: The series of methylenimine (H2C=NR) in gas-phase was studies by the Hartree-Fock SCFab initio method. Based on the 3-21Gor STO-3Gbasis sets, we optimized the geometries of those molecules. Upon the optimized geometries, molecular energies, charge distribution and acidity were calculated on the bases of 3-21G. For certain related reaction, we approximate the enthalpy change (△H) by energy change (△E) of the RHF/3-21Gand CID/3-2lG。 the calculated results are found to be very close to the thermochemical data and experimental acidity.

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