原子配分参数、配分连接性指数及其应用

结构决定性质，性质反映结构，这是化学、生物学等学科的一条基本规律。因此，分子的微观结构与性质之间存在着密切关系。物质的理化性质、生物活性等数据的获取，迄今主要来自于实验。如能建立结构与性能之间的数量关系用以估算与预测分子的性质，这无疑是一项十分有意义的工作。拓扑指数法以其计算简单、准确性高、应用范围广而在上述领域中发挥重要作用犤１～４犦。拓扑指数是对分子结构进行的定量描述，使分子之间的结构差异定量化。自Wiener提出第一个拓扑指数（W）犤５犦以来，迄今已有２００余种拓扑指数问世。其中一部分能够有效地…

Atomic Partition Parameter, Partition Connectivity Index and their Applications

Based on the partition function in statistical thermodynamics, atomic partition parameter f_i =lg(n_i-1)^0.5·A_r,i] is introduced in this paper. The f_i has demonstrated good unitarity for all the ground state atoms, and excellent correlativity with the standard entropies (S_m^?,J·mol^-1·K^-1) of 70 cations in solid compounds: S_m^?=-10.247+27.508 f_i, r=0.996. A satisfactory curve equation is developed as follows: S_m^?=6.229+13.257 f_i^1.5, r=0.999. On the basis of adjacency matrices and f_i, a novel partition connectivity index is developed for the study on the standard entropies of 64 S block compounds. The linear regression equation is set up by the least square method:S_m^?=-39.416+33.961⁰H, r=0.985. The binary linear equation among and ⁰H, n_M (principal quantum number of the ground state atoms for S block) is drawn up:S_m^?=-21.591+32.072⁰H-31.013n_M^-1, R=0.990. The calculated values of S_m^? basically tally with the experiment values. f_i and ⁰H demonstrate that the method possesses the advantage of easy computation and clear physical significance.