【摘要】 针对纺织品用荧光染料光稳定性较差的问题,应用已合成的2种半花菁荧光染料进行研究。对染料染色腈纶织物进行光老化试验,比较2种染料的日晒牢度;进行染料水溶液的光降解试验,得到量化的染料降解速率常数。采用量子化学理论中的密度泛函方法,对2种染料阳离子进行构型优化和频率计算,并对得到的稳定构型进行分子轨道计算;通过研究各形态氧与染料阳离子前线分子轨道的相互作用,在理论上比较2种染料阳离子的活泼位点及其稳定性差异。结果表明,半花菁荧光染料1,3,3-三甲基-反式-2-[对-(N,N-二乙基)-氨基-苯乙烯基]-N-甲基吲哚氯化盐的光稳定性优于反式-4-[对-(N,N-二乙基)-氨基-苯乙烯基]-N-乙基吡啶溴化盐,计算结果与实验结果有很好的一致性,可作为判断此类染料光稳定性的理论参考。更多还原

【Abstract】 On the basis of enhancing photostability of fluorescent dyes for textile,two self-prepared hemicyanine dyes are involved in the research process. After the dyeing process of acrylic fabrics,light fastness of dyed fabrics was explored. Photodegradation tests of aqueous solution of two dyes were also carried out,thus quantitative degradation rate constants were obtained. By density frontier theory study,the optimized geometry parameters and charge distributions of two hemicyanine fluorescent dye cations were obtained. By calculating the frontier molecular orbitals and interactions with various forms of oxygen,this work tried to give explanations for former photofading performance of two dyes. It is proved that hemicyanine dye 1,3,3-trimethyl-trans-2-[p-( N,N-Diethyl)-amino-styryl]-N-methyl indolinium chlorate has better performance in light stability than trans-4-[p-( N,N-Diethyl)-amino-styryl]-N-ethyl pyridinium bromide, which demonstrates good agreement in calculating and experimental results,indicating the method can be used as theoretical basis for judgment of similar dyes.更多还原