摘要
利用B3LYP/6-311G*方法对乙烯砜型活性染料进行构型优化,得到其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。将所得方程用于一些同类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。此方程也可用于多活性基活性染料和复配后的活性染料水解反应活性的预测及新型染料分子结构的设计。这些对深入研究活性染料的染色性能、开发更多新型优良染料有一定的参考。
Using the geometry optimized by B3LYP/6-311G, the configuration parameters and orbital parameters of a series of vinylsulfone reactive dyes are obtained. Then, these parameters are screened by Stepwise Regression method taking lnk （the natural logarithm of hydrolysis rate constant） as the objective function. A QSPR equation is constructed using the Partial Least Squares method. Using the equation obtained above to predict the hydrolysis reactivity of other compounds in the same series, the results in agreement with the experiment data could be obtained. This equation could also be used to predict the hydrolysis reactivity of dyes with two or more active groups and mixed dyes and to design new types of dyes. These are helpful for further study of the dyeing performance of reactive dyes and the exploitation of more new excellent reactive dyes.
出处
《江南大学学报（自然科学版）》
CAS
2009年第4期465-469,共5页
Joural of Jiangnan University (Natural Science Edition)
基金
河南科技大学博士科研启动基金项目
