阴离子表面活性剂HLB值与结构关系的拓扑化学研究

Study of relationship between HLB value of anionic surfactant and its molecular structure by using topological chemistry

用拓扑方法研究阴离子表面活性剂HLB值与分子结构的关系。根据分子结构的特点,用距离矩阵表征分子中原子的连接性。通过回归分析得到一个结构基础明确的定量关系式,其复相关系数为0 999972。用拓扑方法研究阴离子表面活性剂HLB值与分子结构的定量关系是一种新的尝试,补充和完善了QSPR,引入的拓扑参数Wn、S和Sn与HLB值相关性高,而且计算简便,物理意义明确,提高了预测结果的合理性和准确性,为众多的同名系列化合物HLB值的预测和评价提供了一种新的方式和手段。应用这一定量关系式,不仅能够合理表征阴离子表面活性剂的结构性能关系,而且有助于揭示物质结构与性能之间的关系,为阴离子表面活性剂的研究、产品开发、实际生产和综合应用提供重要的参考数据。

An approach based on molecular topology was used to study the relationship between the HLB value of anionic surfactant and its molecular structure.Based on the characteristics of molecular structure,the distance matrix was used to characterize the connectivity of the atoms in the molecule.A quantitative correlation formula of clear and definite structure basis was developed by the regression analysis,which shows a complex correlation coefficient r=0.999 972.It was a new method using molecular topology that makes-up and perfects the model QSPR.There are high correlativity between the topological parameters(W_n,S,S_n)and the HLB value.Their physical meanings are clear and definite while the calculation is easy and simple.The rationality and accuracy of predicted results are improved.This method provides a new way and means for prediction and evaluation of HLB value of chemical compounds of same series.The application of this quantitative correlation formula can not only characterize the correlation between the structure and performance of the anionic surfactants but also be helpful for the demonstration of the relationship between the structure and performance of other chemical substances.It provides important reference data for the research,product development,commercial production and comprehensive applications of anionic surfactants.