Acta Chimica Sinica ›› 1999, Vol. 57 ›› Issue (3): 251-257. Previous Articles     Next Articles

Original Articles

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
  • 出版日期:1999-03-15 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)
  • Online:1999-03-15 Published:1999-03-15

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

CLC Number: