染料分子结构与颜色关系的量子化学分析

Quantum Chemical Analysis of the Relationship between Color and Dye Molecule Structure

文章运用MOPAC半经验量化程序,对部分染料分子结构进行计算,然后将结果和事实相对照与比较,从而分析染料分子结构与颜色的关系,并从中总结出一些规律。

In the paper, using the MOPAC quantitative program, part of the dye molecular structure is calculated, and then compared the results with the fact, so as to analyze of the relationship between molecular structure and color of the dye, and which summed up some rules.