论文部分内容阅读
用图论的方法研究了正烷烃、烷基苯及烷基苯磺酸盐类表面活性剂分子的EACN(Equivalent Alkane Carbon Number)值与分子结构间的关系,发现分子的EACN 值与Wiener 指数和极性数有良好的线性相关性.据此定义一个新的Wiener 数W′,得到一个通用关联式,其计算值与实验值吻合很好,对大量不同分子量的表面活性剂及其异构体的预测结果也与实验规律一致.
The relationship between molecular structure and EACN (EACN) values of n-alkanes, alkylbenzenes and alkylbenzene sulfonate surfactants was studied by graph theory. It was found that the relationship between molecular EACN and Wiener index Polarity has a good linear correlation. According to this, a new Wiener number W ’is defined and a generalized correlation is obtained. The calculated value is in good agreement with the experimental data. The predicted results of a large number of surfactants with different molecular weights and their isomers are also consistent with the experimental rules.