芳胺类光敏材料光谱性质的理论研究

Theoretical studies on spectroscopic properties of aromatic amine photosensitizers

了解芳胺类分子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。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,是热力学稳定结构。在TD-DFT(Timede-pendent Density Functional Theory)方法和PCM(Polarized Continuum Model)模型理论级别下计算了分子在CH2Cl2溶液中的电子吸收光谱。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移动;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。

An understanding on the electronic properties of aromatic amines serves as a starting point of their applications as the photosensitized and luminescent materials as well as their molecular design. The electronic structures and spectroscopic properties of three typical aromatic amines were explored using DFT method. The frequency calculations at the B3L YP/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 CH2C12 solution. It was shown that the conjugation effects are found between the p （π） of nitrogen atom and phenyl ring. The lowest - energy absorptions are attributed to the π→π＊ transitions.