摘要
用密度泛函B3LYP方法对3,9-咔唑低聚物[(3,9-carbazole)n(n=1,2,3,4,6,8)]体系进行了全优化,计算得到电离能、电子亲合势、空穴抽取能及电子抽取能等相关能量,用ZINDO和TD-DFT方法计算得到吸收光谱;分析了各种能量的变化及光谱规律.用外推法由低聚物分子的各种性质与聚合度n相联系得到高聚物的性质,将所得结果与2,7-咔唑(2,7-carbazole)及类似聚合物进行了比较分析.结果表明,3,9位聚合的咔唑整体共轭程度降低,光谱蓝移,其IP值和聚芴相近,可以作为空穴接受材料应用于多层电子荧光器件的空穴传输层.用CIS方法进行优化得到部分分子的S1激发态结构,用ZINDO和TD-DFT方法得到对应的发射光谱.
The geometries of the oligomers of（3,9-carbazole）n （ n = 1,2,3,4,6,8 ） were fully optimized with the density functional theory/B3LYP . On the basis of the optimized geometries, we calculated the ionization potentials（ IP）, electron affinities（EA） and other related energies. And we also obtained the absorption spectra using time-dependent density functional theory （TD-DFY） and ZINDO. The properties of poly （3,9-carbazole） were extrapolated by the relationships between the properties of oligomers and the polymerizing chain length n. The results above are studied comparing to those of poly （2,7-earbazole） and similar polymers. The analysis results indicate that the conjugations of poly （3,9-carbazole） are destroyed partly and absorption spectra blue-shift. In addition, the IP value of poly（3,9-carbazole） was similar to that of polyfluorene and thus the poly（3,9-carbazole） can be used as hole transport materials in multilayer electroluminescent devices. Finally we calculated the excited geometries of carbazole and its dimmer by CIS/6-31 G and the emission spectra by TD-DFT and ZINDO.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2007年第5期955-959,共5页
Chemical Journal of Chinese Universities
基金
国家重点基础研究发展规划项目(批准号:2002CB613406)
国家自然科学基金(批准号:20673045)资助.
关键词
咔唑
密度泛函
吸收光谱
发光性质
Carbazole
Density functional theory
Absorption spectrum
Fluorescence property
