蒽醌染料紫外光谱的量子化学CNDO/2研究

Quantum Chemistry CNDO/2 Study On the UV Spectrum of Anthraquinone Dyestuff

蒽醌染料在纺织工业中占有重要的位置。将蒽醌环上引入不同的基团则成为不同的染料。应用量子化学 CNDO/ 2方法对蒽醌染料的紫外光谱进行研究 ,算出了各分子轨道的能量及相应紫外光谱吸收峰的位置。发现引入的助色基其能量差、紫外光谱最大吸收峰及红移呈规律性变化 ,原因均为 n— π*轨道跃迁。

Anthraquinone dyestuff occapies an important place in the textile industry.When the anthraquinone ring is led into different group,it changes into a different dyestuff.A detailed study by means of guantum mechanics CNDO/2 on the UV spectrum of anthraquinone dyestuff has been made.The results show that the every differetion,maximal absorption peak of UV spectrum and “red movement” are charg with led into auxochrome and the cause is n—π~* transition.