摘要
本文利用B3LYP/6-311G*方法对几种均三嗪型活性染料化合物进行构型优化,得到了它们的构型参数和轨道参数,然后用逐步回归法对这些参数进行筛选,找出对lnk(水解反应速率常数的对数值)影响较显著的参数.最后用偏最小二乘法建立了此类染料水解反应活性的定量构性关系方程.将所得方程用于同系列染料化合物水解反应速率常数的预测,结果与实测值较为吻合.这些对此类活性染料染色性能的深入研究和新型优良染料的开发有一定的指导意义.
The optimized configuration parameters and are obtained on the base of B3 LYP/6 - 311 G ＊ method. orbital parameters of a series of sym-triazine reactive dyes Then these parameters are screened by Stepwise Regression method taking lnk（ the natural logarithm of hydrolysis rate constant） as the objective function. Lastly, a QSPR equation is constructed by the Partial Least Squares method. The equation obtained above could be used to predict the hydrolysis reactivity of other compounds in the same series, and the results agreement with the experiment data. The study is helpful for further study of the dyeing performance of reactive dyes and the exploitation of more new excellent reactive dyes.
出处
《洛阳师范学院学报》
2009年第5期71-74,共4页
Journal of Luoyang Normal University
基金
河南科技大学博士科研启动基金资助
