芳胺类光敏材料光谱性质的理论研讨.pdfVIP

芳胺类光敏材料光谱性质的理论研究 1 2 1 1 郭元茹 *, 潘清江 , 方桂珍 , 刘志明 (1 东北林业大学材料科学与工程学院，哈尔滨 150040 ；gyrhit@) 2 ( 黑龙江大学化学化工与材料学院，哈尔滨 150080) 摘 要 了解芳胺类分子的电子性质是理解其作为光敏材料、发光材料应用和进行分子设计的起点。 本文采用DFT方法研究了 3 个芳胺类光敏剂的分子结构和光谱性质。B3LYP/6-311G**方法的频率计 算表明这些结构处于势能面的极小值点。在TD-DFT （Time-dependent Density functional theory ）方法 和PCM （Polarized Continuum Model ）模型理论级别下计算了分子在CH Cl 溶液中的电子吸收光谱。 2 2 计算揭示化合物中N 原子以p(π) 电子与苯环形成共轭关系，从而有利于电子在整个分子范围内的离 域；通过激发态波函数分析，把最低能吸收谱带归属为π→π* 电子跃迁性质。 关键词：芳胺类光敏剂；光谱性质；溶剂化效应；DFT 方法 A Theoretical Study on Spectroscopic Properties of Aromatic Amine Photosensitizers GUO Yuan-Ru 1, *, PAN Qing-Jiang 2, FANG Gui-Zhen 1, LIU Zhi-Ming 1 1 ( College of Material Science and Engineering, Northeast Forestry University, Harbin 150040, China) (2 School of Chemistry and Materials Science, Heilongjiang University, Harbin 150080, China) Abstract An understanding on the electronic properties of aromatic amines serves as a starting point of understanding their applications as photosensitizers and luminescent materials and molecular design. The electronic structures and spectroscopic properties of three typical aromatic amines were explored using DFT method. The frequency calculations at the B3LYP/6-311G** level confirm these structures are minimum points on the potential energy surface. The TD-DFT (Time-dependent density functional theory) method with PCM (Polarized Continuum Model) was performed to predict the electronic spectra of such compounds in the CH Cl solution. It was shown that the conjugation effects are found between the p(π) of 2