【摘要】 根据分子拓扑学原理，以矩阵描述分子结构，用染色因子标识原子性质的差异，发展了一种适用于含杂原子的分子体系和研究结构与性能关系的新方法；并据此探讨了硫醇和硫醚的密度与分子结构的关系，提出了一个既能合理表征结构与性能的关系，又能预测密度的定量关系式。结果表明，密度预测值与实验值的平均误差为０．３１３％，其一致性令人满意。更多还原

【Abstract】 Based on the molecular topology,distance matrix is used to describe molecular structure and different factors are used to distinguish the difference among the atoms in molecules,a new method is developed which can be used to study the structure-property re lationship of molecules containing heteroatoms.The method is used to study the relationship between the density and molecular structure of mercaptan and thioether,and a quantitative relation is proposed that it can be used to characterize the structure-property relationship and to predict the density,The results calculated show that the predicted densities are in good a greement with the experimental data,and the mean relative deviation is 0.313%.Not only the quantitative relation developed in this paper can predict the densities of mercaptan and thioether,but can help to understand the structure-property relationship.更多还原