7-(3,6-二硝基-N-p-乙烯基苯基咔唑)香豆素分子的光谱和激发态的密度泛函理论研究  

DFT Study on Molecular Spectra and Excited State of 7-(4-(3,6-dinitro-carbazole-9-yl)styryl)Coumarin

作　　者：梁小蕊[1] 张静 江炎兰[1] 王刚[3] 王秀娟[3] 赵波[4] 

机构地区：[1]海军航空工程学院,烟台264001 [2]山东省烟台市莱山区林业局,烟台264000 [3]中国科学院烟台海岸带研究所,烟台264003 [4]南京师范大学化学与材料科学学院,南京210046

出　　处：《光散射学报》2013年第3期322-328,共7页The Journal of Light Scattering

基　　金：中国科学院知识创新工程重要方向项目(kzcx2-yw-225);烟台市科学技术发展计划项目(2010161)

摘　　要：采用密度泛函理论(DFT)对7-(3,6-二硝基-N-p-乙烯基苯基咔唑)香豆素分子做理论研究。用B3LYP/6-31G(d,p)对其几何结构进行优化,得到其最稳定构型及能量。在优化结构的基础上,对其进行频率分析得到了分子的红外光谱和拉曼光谱,并对谱线中的各峰值做了具体指认,同时也得到了分子的最高占据轨道(HOMO)和最低空轨道(LUMO)能隙为2.150eV。利用含时密度泛函理论(TDDFT)对该分子的激发态进行计算,得到最低十个跃迁允许的单激发态。对前线分子轨道最高占据轨道和最低空轨道分析得到,C-C原子之间形成了离域π键。研究结果表明:7-(3,6-二硝基-N-p-乙烯基苯基咔唑)香豆素是一种良好的有机半导体材料,并具有很好的发光性能。The full geometry optimization of 7-（4-（3,6-dinitro-carbazole-9-yl）styryl） coumarin was performed using Density Functional Theory （DFT） method at B3LYP/6-311G （d,p） level of theory.Based on the optimized configuration the IR and Raman spectra of this molecule were obtained by the frequency analysis,and the peak position of the IR and Raman spectra were analysed by Gaussian View program.The HOMO-LUMO energy gap was gained as 2.150 eV simultaneously.The ten lowest allowable singlet excited states were studied by Time-dependent Density Functional Theory （TDDFT） method.The formation of π-delocalized bond was observed through the frontier molecular orbital of 7-（4-（3,6-dinitro-carbazole-9-yl）styryl） coumarin.The results showed that 7-（4-（3,6-dinitrocarbazole-9-yl）styryl） coumarin is a well organic semiconductior material and has perfect luminescence properties.

关 键 词：咔唑 香豆素 密度泛函理论（DFT） 红外光谱 拉曼光谱 激发态 

分 类 号：O657[理学—分析化学] O641[理学—化学]