Acta Chimica Sinica ›› 1999, Vol. 57 ›› Issue (4): 358-365. Previous Articles     Next Articles

Original Articles

咔唑及其N-取代衍生物的气相He I紫外光电子能谱与量子化学研 究

陈瑞芝;任杰;李伟捷;郑世钧;王殿勋   

  1. 河北师范大学西校区化学系;中国科学院化学研究所.北京(100080);中国科学 院动态和稳态结构国家重点实验室
  • 出版日期:1999-04-15 发布日期:1999-04-15

Studies of 9-H carbazole and its N-substituted derivatives by He I ultraviolet photoelectron spectroscopy and quantum chemistry

Chen Ruizhi;Ren Jie;Li Weijie;Zheng Shijun;Wang Dianxun   

  1. Inst of Chem, CAS.Beijing(100080)
  • Online:1999-04-15 Published:1999-04-15

Gas-phase HeI ultraviolet photoelectron spectra (UPS) of 9-H carbazole and N-substituted derivatives are reported in this paper. The property and the eigenvalus of each related molecular orbital obtained from the calculations are well consistent with the character of spectra bands and the changing rules of I~v between carbazole and N-substituted carbazole. In addition to the assignment of the spectra, some useful conclusions were obtained: comparing the N-alkylated derivatives with the parent carbazole, the π orbitals' character on the carbazole ring have no change; only the related ionization potentials (IPs) shift to lower energy, this is, the selective destabilitation of the π orbitals. Increasing the carbon atomnumber in the n-alkyl has little effect on the π orbitals' character and their IPs, nor does the substitution site of the alkyls. The selective destabilization has main effect on the π orbitals which largely located on the nitrogen atom.

Key words: IMIDAZOLE, HELIUM, GEOMETRICAL ISOMERISM, MOLECULAR ORBIT

CLC Number: