关键词: 不对称, 方酸, 染料, 电子结构, 有机光导体, 光导性, 分子内反应, 光导材料, 电荷转移, 从头计算法

The geometries of eight unsymmetrical squaraine dyes have been optimized by ab initio method at the 6-31G(d,p) basis set. The quantitative relationships between their intramolecular charge- transfer degrees and their dark decay values, their photosensitivity, and the largest wavelengths of their absorption spectra have been studied. The results indicate that their intramolecular charge- transfer characteristics is an important factor which affects their photoconductivity and the largest wavelengths of their absorption spectra.

Key words: ASYMMETRY, SQUARIC ACID, DYES, ELECTRONIC STRUCTURE, ORGANIC PHOTOCONDUCTOR, INTERNAL MOLECULAR REACTION, PHOTOCONDUCTIVE MATERIAL, CHARGE TRANSFER, AB INITIO CALCULATION