染料敏化太阳能电池光敏剂卟啉儿茶酚的密度泛函和含时密度泛函研究(英文)

DFT and TD-DFT study on the sensitizer for dye sensitized solar cell:porphyrin catechol

用密度泛函理论的杂化密度泛函B3LYP方法研究了太阳能电池光敏剂5,10,15-三苯基-20-(3,4-二羟基苯)卟啉(卟啉儿茶酚,TPP-cat)的几何结构、电子结构、IR和Raman特性.用自然键轨道方法分析了电荷布居和成键性质.计算结果表明,最强的IR吸收峰位于1175.81 cm-1处,最强的Raman活性位于1587.18 cm-1处.采用含时密度泛函计算了TPP-cat在水溶液中的电子吸收谱,其Soret带和Q带均指认为π→π*跃迁,在大约354 cm-1处的跃迁与一个光诱导分子内电荷转移过程有关.

The geometry, electronic structure, IR and Raman frequencies,of dye sensitizer 5,10,15-trisphenyl-20-（3,4-dihydroxybenzene） porphyrin （porphyrin catechol, TPP-cat） were studied by using density functional theory （DFT） with hybrid functional B3LYP. The charge populations and bonds properties were analyzed via Natural Bond Orbital （NBO） method. The strongest IR absorption and Raman activity located at 1175.81 cm^-1 and 1587.18 cm^-1 respectively. The electronic absorption spectra of TPP-cat in water were investigated by using TD-DFT calculations. The Soret band and Q-bands are all assigned to π→π^ transition, and the transition at 354 cm^-1 is related to photoinduced intramolecular change transfer process.