用拓扑指数预测LAS的界面张力行为特征值  

Anticipating the interface tension behavior charactetistic value for LAS by using topological index

作　　者：刘先军[1,2] 王宝辉[1] 刘淑芝[1] 崔宝臣[1] 许伟锋[2] 刘宇[2] 于涛[1] 丁伟[1] 

机构地区：[1]东北石油大学化学化工学院,黑龙江大庆163318 [2]东北石油大学华瑞学院,黑龙江哈尔滨150028

出　　处：《化工科技》2011年第5期9-11,共3页Science & Technology in Chemical Industry

基　　金：黑龙江省教育厅科学技术研究项目(11553014);黑龙江省杰出青年基金资助项目(B2004-01)

摘　　要：用拓扑方法研究了LAS的EACN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。据此提出一个结构基础明确的定量关系式,其复相关系数大于0.99。对LAS各种异构体的预测结果与实验规律一致。应用这一定量关系式,不仅能够合理表征LAS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。An approach based on the molecular topology was used to study the relationship between EACN values of linear alkylbennene sulfouate（LAS）and its molecular structure.Based on the characteristics of molecular structure,the distance matrix was used to characterize the connectivity of the groups in the molecules and a quantitative formula was developed which can be used to predict the EACN values and to characterize the structure-property relationship of LAS.The results calculated showed that the predicted EACN values are in good agreement with literature EACN values satisfactorily.Not only can the quantitative formula predict the EACN values,but can help to discover the structure-property relationship.

关 键 词：拓扑指数 结构性能关系 LAS EACN值 定量关系 

分 类 号：O625.751[理学—有机化学]