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Theoretical Study on the Optical Properties for 2,7- and 3,6-Linked Carbazole Trimers by Time-dependent Density Functional Theory
作者姓名:王寒露  王学业  王玲  王衡亮  刘爱虹
作者单位:College of Chemistry Xiangtan University,College of Chemistry Xiangtan University,College of Chemistry Xiangtan University,College of Chemistry Xiangtan University,College of Chemistry Xiangtan University,Xiangtan Hunan 411105 China,Xiangtan Hunan 411105 China,Xiangtan Hunan 411105 China,Xiangtan Hunan 411105 China,Xiangtan Hunan 411105 China
基金项目:湖南省教育厅资助项目 , 湖南省自然科学基金杰出青年项目
摘    要:Electronic properties, such as HOMO and LUMO energies, band gaps, ionization potential (IP) and electron affinity (EA) of 2,7- and 3,6-linked carbazole trimers, two conjugated oligomers with different linkages of carbazole, were studied by the density functional theory with Becke-Lee-Young-Parr composite exchange correlation functional (B3LYP). The absorption spectra of these compounds were also investigated by time-dependent density functional theory (TD-DFT) with 6-31G* basis set. The calculated results indicated that the HOMO and LUMO of the 2,7- and 3,6-linked carbazole trimers are both slightly destabilized on going from methyl substitution to sec-butyl substitution. Both IP and EA exhibit their good hole-transporting but poor electron- accepting ability. The presence of alkyl groups on the nitrogen atoms does not affect the intra-chain electronic delocalization along the molecular frame. Thus no significant effect on the band gap and absorption spectra of compounds has been found.

关 键 词:咔唑三聚体  光学性质  时间相关密度泛函理论  吸收光谱  理论研究

Theoretical Study on the Optical Properties for 2,7- and 3,6-Linked Carbazole Trimers by Time-dependent Density Functional Theory
WANG Han-Lu,WANG Xue-Ye,WANG Ling,WANG Heng-Liang,LIU Ai-Hong.Theoretical Study on the Optical Properties for 2,7- and 3,6-Linked Carbazole Trimers by Time-dependent Density Functional Theory[J].Chinese Journal of Structural Chemistry,2007,26(4):413-418.
Authors:WANG Han-Lu  WANG Xue-Ye  WANG Ling  WANG Heng-Liang  LIU Ai-Hong
Institution:College of Chemistry, Xiangtan University, Xiangtan, Hunan 411105, China
Abstract:Electronic properties, such as HOMO and LUMO energies, band gaps, ionization potential (IP) and electron affinity (EA) of 2,7- and 3,6-linked carbazole trimers, two conjugated oligomers with different linkages of carbazole, were studied by the density functional theory with Becke-Lee-Young-Parr composite exchange correlation functional (B3LYP). The absorption spectra of these compounds were also investigated by time-dependent density functional theory (TD-DFT) with 6-31G* basis set. The calculated results indicated that the HOMO and LUMO of the 2,7- and 3,6-linked carbazole trimers are both slightly destabilized on going from methyl substitution to sec-butyl substitution. Both IP and EA exhibit their good hole-transporting but poor electron-accepting ability. The presence of alkyl groups on the nitrogen atoms does not affect the intra-chain electronic delocalization along the molecular frame. Thus no significant effect on the band gap and absorption spectra of compounds has been found.
Keywords:absorption spectra  carbazole trimers  electronic properties  time-dependent density functional theory (TD-DFT)  Optical Properties  Study  Theoretical  Density Functional Theory  significant  effect  band gap  presence  alkyl  groups  nitrogen  atoms  affect  molecular  frame  good  ability  going  methyl  substitution
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