基于距离矩阵的拓扑指数的修正  

Improvement and Significance of the Distance Matrix Based Topological Index

作　　者：杨海浪[1] 王振东[2] 杨锋[2] 

机构地区：[1]襄樊学院化学系,襄樊441053 [2]武汉科技学院环境与化学工程系,武汉430073

出　　处：《武汉理工大学学报》2005年第7期73-76,共4页Journal of Wuhan University of Technology

基　　金：湖北省教育厅青年基金(2003B001;2004D002).

摘　　要：定义了矩阵元Sij和基于距离矩阵的拓扑指数W。对相邻原子,Sij相当于键参数。W考虑了分子中任一原子与其它每个原子的相互作用,进一步考虑分子中顶点原子价层电子对分子性质的影响,校正W为W1。用W1研究了碳氢体系的气相色谱保留指数RI、卤代甲烷体系的标准生成焓、含过渡元素的卤代物体系的标准生成焓,相关系数均大于0.97。W、W1与含多重键的有机体系、含杂原子的有机体系及无机体系的性质具有良好的相关性。The element of matrix in the distance matrix Sij* is defined and the topological index W* based on the distance matrix is defined as well. Sij* can be indicated the bond parameter for two adjacent atoms i and j, W* express only the interaction of any atoms and the others in molecules. To show the influence on the thermodynamic properties by the valence shell of the peak atom, W* is instead of a new topological index W1*. The retention index of gas chromatogaraphy in the hydrocarbons, the standard formation enthalpy in the halide methane and the transitional element-containing halide were researched, and the relative coefficient are all above 0.97. W* and W1* perfectly apply to the unsaturated organic compounds, heteroatom-containing organic compounds, and inorganic systems which include transitional elements.

关 键 词：距离矩阵 拓扑指数 有机体系 无机体系 过渡元素 

分 类 号：O641[理学—物理化学]