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化学学报
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化学学报 ›› 1999, Vol. 57 ›› Issue (3): 251-257. 上一篇    下一篇

研究论文

缩胺基脲衍生物HeI PES和电子结构的研究

李玮捷;郑世钧;乔春华;王殿勋   

  1. 河北师范大学.石家庄(050016);中国科学院化学研究所.北京(100080);中国科 学院动态及稳态结构国家重点实验室
  • 发布日期:1999-03-15

Study of PES spectra and electron structure of semicarbazone derivatives

Li Weijie;Zheng Shijun;Qiao Chunhua;Wang Dianxun   

  1. Hebei Teachers Univ.Shijiazhuang(050016);Inst of Chem, CAS.Beijing (100080)
  • Published:1999-03-15

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被引次数

1

利用HeI紫外光电子能谱(PES)首次得到一组缩胺基脲衍生物的PES谱图。并利用RHF(6-31G^*^*)计算了它们的电子结构,解析了实验谱,分析和说明与实验电离能所对应的分子轨道的特征。论证了计算结果与实验值间很好的相符关系。并通过实验和计算结果,讨论了这类化合物取代基的影响和为何缺乏生物活性。

关键词: 缩氨基脲P, 电子结构, 分子轨道理论

A set of HeI photoelectron spectra of semicarbazone derivatives are obtained by experiments. Their electronic structures are calculated by using ab initio RHF (6-31G^(^*^*) method, the characters of the molecular obitals corresponding to the IPs bands are also shown. The assignment of PES bands for the compounds studied is given out. Good linear relationship between the calculation and experimental results is found. The lack of bioactivity for semicarbazone derivatives is also discussed.

Key words: SEMICARBAZONE P, ELECTRONIC STRUCTURE, MOLECULAR ORBITAL THEORY

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