【摘要】 根据分子拓扑学原理,用距离矩阵和染色矩阵描述分子结构,用染色因子和形状因子标识原子性质的差异,发展了一种结构性能关系研究的新方法,对138种脂肪酯的计算结果表明,该方法具有良好的结构区分性和性能相关性。更多还原

【Abstract】 Based on the chemical topology, distance matrix and dyeing matrix are used to characterize the molecular structure, and different factors are proposed to distinguish the difference amongthe atoms in molecules, and a new method is developed which an be used to study the structure- property relationship. It is concluded from the application to fatty esters that the new method bears a better structure selectivity and property relativity. Using the method developed in this paper, it is helpful to discover the secret among the struture - property relationship.更多还原