高等学校化学学报

高等学校化学学报 ›› 1996, Vol. 17 ›› Issue (1): 117.

• 论文 • 上一篇    下一篇

3,4-二硫方酸的从头算研究

周立新, 田安民, 李聚才, 陈益钊, 鄢国森   

  1. 四川大学化学系, 成都 610064
  • 收稿日期:1995-01-05 出版日期:1996-01-24 发布日期:1996-01-24
  • 通讯作者: 田安民
  • 作者简介:周立新,男,90岁,博士研究生,讲师.
  • 基金资助:

    国家自然科学基金

An Ab Initio Study of 3,4-Dithiosquaric Acid

ZHOU Li-Xin, TIAN An-Min, LI Ju-Cai, CHEN Yi-Zhao, YAN Guo-Sen   

  1. Department fo Chemistry, Sichuan University, Chengdu 610064
  • Received:1995-01-05 Online:1996-01-24 Published:1996-01-24

PDF (PC)

被引次数

8

摘要： 在6-31G*水平上对3,4-二硫方酸(3,4-二巯基-3-环丁烯-1,2-二酮)的3种平面构象异构体进行SCF计算。结果表明,ZZ型异构体最稳定,ZE型次之,从等键反应能量分析3,4-二硫方酸的稳定性,与苯作比较探讨其芳香性。并在6-31G水平上计算了3种构象的振动频率。

关键词: 3, 4-二硫方酸, 从头算, 等键反应, 振动频率

Abstract: Ab initio SCFcalculations of 3,4-dithiosquaric acid are reported in this paper.TheZZisomer was found to be the most stable one among the three planar isomers. Anisodesmic energy analysis has been carried out at the HF 6-31G*//6-31G* level for these planar isomers,and they have positive isodesmic energies or small negative ones,suggesting that 3,4-dithiosquaric acid is not aromatic possibly.Vibrational frequency has been calculated for the three isomers of 3,4-dithiosquaric acid

Key words: 3,4-Dithiosquaric acid, Ab initio, Isodesmic reaction, Vibrational frequency

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