CAJ | 학술논문

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。
용탁복방법연구료LAS적EACN치여분자결구적관계。근거분자결구적특점,용거리구진표정분자중원자적련접성。거차제출일개결구기출명학적정량관계식。대C12~C20LAS적계산결과표명,계산치여문헌치적일치성령인만의。대LAS각충이구체적예측결과여실험규률일치。응용저일정량관계식,불부능구합리표정LAS적결구성능관계,이차유조우게시물질결구여성능지간적관계。
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.