LAS的EACN值与分子结构关系的拓扑化学研究

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。对C12~C20LAS的计算结果表明,计算值与文献值的一致性令人满意。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 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 predict EACN values but can help to discover the secret among the structure-property relationship.