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

首次报道了N-(2-澳乙基)咔唑和N-乙烯基咏唑的气相Hel紫外光电子能谱(UPS),借助于Gaussian 94采用RHF/6-3lG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10.295,10.540Ve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.

Studies on HeI Ultraviolet Photoelectron Spectra and Electronic Structure of N - (2 - Bromo - ethyl)carbazole and N - Ethenylcarbazole

HeI ultraviolet photoelectron spectra (UPS) of N - (2 - bromo - ethyl)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 - 31G* level.The UPS of the two compounds are assigned and the electronic structures are discussed based on the SCF MO calculations, contrasting with the ionization 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.