Acta Chimica Sinica ›› 1999, Vol. 57 ›› Issue (7): 718-723. Previous Articles     Next Articles

Original Articles

N-(2-溴乙基)咔唑与N-乙烯基咔唑的气相HeI紫外光电子 能谱与电子结构研究

陈瑞芝;郑世钧;任杰;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实
  • 发布日期:1999-07-15

Studies on HeI ultraviolet photoelectron spectra and electrkonic structure of N-(2-bromo-ethyl)carbazole and N-ethenylcarbazole

Chen Ruizhi;Zheng Shijun;Ren Jie;Wang Dianxun   

  1. Inst of Chem, CAS.Beijing(100080)
  • Published:1999-07-15

HeI ultraviolet photoelectron spectra (UPS) of N-(2-bromo-ethy) carbazole and N-ethenylcarbazole are recorded for the first time. Using the configuration optimized at RHF/6-31G level,the SCF MO calculations of the two compounds are carried out at RHF/6-31^* level. The UPS of the two compounds are assigned and the electronic structures are discussed based on the SCF MO calculations, contrasting with the ionziation potentials (IPs) changing rules of carbazole and N - alkylcarbazole. The result shows that the UPS of N - (2-bromo- ethyl) carbazole exists two lone - pair ionization bands of Br atom at 10.295, 10.540eV, which is different from that of N-alkylcarbazole. The special IPs changing rules of N-ethenylcarbazole compared with carbazole show that the molecule is almost planar.

Key words: CARBAZOLE P, ELECTRONIC STRUCTURE, ULTRAVIOLET SPECTROPHOTOMETRY, GEOMETRICAL ISOMERISM, MOLECULAR ORBITAL THEORY, BROMINE COMPOUNDS, ETHYLENE P

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