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| 几种均三嗪型活性染料构性关系的研究 | |
| 引用本文： | 刘军娜,康海霞,陈志荣.几种均三嗪型活性染料构性关系的研究[J].洛阳师范学院学报,2009,28(5):71-74. |
| 作者姓名： | 刘军娜 康海霞 陈志荣 |
| 作者单位： | 1. 河南科技大学化工与制药学院,河南洛阳,471003 2. 洛阳师范学院化学化工学院,河南洛阳,471022 3. 浙江大学材料与化工学院,浙江杭州,310027 |
| 基金项目： | 河南科技大学博士科研启动基金 |
| 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. |
| 关 键 词： | 构型优化 自然键轨道 反应活性 逐步回归 最小二乘法 定量构性关系 |
Research on the Structure-Property Relationship of Some Sym-Triazine Reactive Dyes |
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| LIU Jun-na,KANG Hai-xia,CHEN Zhi-rong.Research on the Structure-Property Relationship of Some Sym-Triazine Reactive Dyes[J].Journal of Luoyang Teachers College,2009,28(5):71-74. | |
| Authors: | LIU Jun-na KANG Hai-xia CHEN Zhi-rong |
| Institution: | 1.Chemical Engineering & Pharmaceutics College;Henan University of Science and Technology;Luoyang 471003;China;2.College of Chemistry and Chemical Engineering;Luoyang Normal University;Luoyang 471022;3.Materials Science & Chemical Engineering College;Zhejiang University;Hangzhou 310027;China |
| Abstract: | The optimized configuration parameters and orbital parameters of a series of sym-triazine reactive dyes are obtained on the base of B3LYP/6-311G* method.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... |
| Keywords: | configuration optimization NBO reactivity stepwise regression partial least square QSPR |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ | |