摘要
根据分子结构的特点,用距离矩阵和染色矩阵表征分子中基团的特性和连接性,通过探讨环烷烃摩尔体积与分子结构间的定量关系,发展一种直接根据分子结构计算环烷烃摩尔体积的方法。该方法将基团贡献法和拓扑方法有机地结合在一起,具有基团贡献法适用范围广和拓扑方法计算结果可靠的特点。对223种环烷烃的计算结果表明,摩尔体积计算值与实验值的一致性令人满意,平均误差1.05％。
Based on characteristics and connectivity of the groups in molecules, a method that combined the group contribution method and topological method together was developed, and it can be used to calculate the molar volume of cycloalkanes from molecular structure. The calculated results show that the calculated molar volume of cycloalkanes were in good agreement with the experimental data, and the mean relative deviation was 1.05% for 223 cycloalkanes, and the method had advantages over the group contribution method.
