化学学报 ›› 1999, Vol. 57 ›› Issue (7): 718-723. 上一篇    下一篇

研究论文

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

首次报道了N-(2-溴乙基)咔唑和N-乙烯基咔唑的气相HeI紫外光电子能谱(UPS),借助于Gaussian94采用RHF/6-31G基组优化几何构型,并用RHF/6-31G^*基组计算分子轨道及能级.在对咔唑和N-烷基咔唑系列分子UPS电离能变化规律研究的基础上,对这2个分子的UPS谱带给予指认,并讨论其电子结构.结果表明N-(2-溴乙基)咔唑的UPS谱与N-烷基咔唑的不同之处是在10.295,10.540eV处出现2个Br原子的孤对轨道;N-乙烯基咔唑的UPS谱带与咔唑的相比,电离能变化的特殊性说明乙烯基与咔唑环共平面。

关键词: 咔唑P, 电子结构, 紫外分光光度法, 几何异构, 分子轨道理论, 溴化合物, 乙烯P

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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