二苯乙烯衍生物型荧光增白剂的MO理论研究

THE STUDY OF THE FLUORESCENT WHITENING AGENTS OF THE DERIVATIVES OF THE STILBENE TYPE USING MOLECULAR ORBITAL THEORY

本文用PPP半经验分子轨道理论,对商品化最多的一类荧光增白剂,即二苯乙烯衍生物中主要的一类,4、4′-双(三嗪胺基)二苯乙烯型化合物进行研究。在优化参数的基础上,对一系列该类化合物进行了计算,所得结果与实验相符;并根据实验和计算结果,计论了取代基效应、溶剂效应对该类化合物的影响及原因,讨论了基团-SO_3Na对该类化合物的影响及顺式结构不具有荧光的原因。最后。

In this paper, we study the compounds of the 4, 4′-bis [triaz-inylamino]stilbene type, which are the main class of the brightener agents of the derivatives of the stilbene type, by applying PPP semiempirical molecular orbital theory. This type of compounds is the main commercial type of brightener agent. On the basis of optimizing the parameters, a series of the compounds of this type were computed, the results are fit in well with the experiments. According to the computational and experimental results, the influence and reasons to the compounds of this type by the substituent effects and the solvent effects are discussed, the influence by the group-SO_3Na and the reason of cis-isomers showing no fluorescence are also discussed here. FinaIly, a formula for calculating the fluorescence wavelenghth of the compounds of this type is presented.