链烷烃的偏心因子和临界压缩因子定量构效关系

Quantitative structure-property relationship of eccentric factor and critical compressibility factor of chain alkanes

在拓扑化学理论的基础上,根据电负性均衡原理,通过逐级加合均分法计算分子中原子的平衡电负性,从而实现对有机化合物中原子的细微差异进行有效合理的表征;同时结合原子支化度对邻接矩阵进行扩展,构建平衡电负性指数AI,该指数对分子结构实现唯一性表征,具有优良的结构选择性;结合路径数P2和P3对链烷烃的偏心因子ω和临界压缩因子Zc进行研究。利用文中所构建的模型对二者进行预测,其计算值与实验值吻合良好,ω和Zc的相关系数分别是0.997 9和0.950 0,标准误差分别是0.002 6和0.023 0。为烷烃的偏心因子ω和临界压缩因子Zc的计算提供了一种新方法。

Equilibrium electronegativity index AI was suggested based on the principle of the topological theory by expanding the distance matrix. Index AI not only characterizes the molecular structures of chain alkanes, but also shows structural selectivity of excellence for organic compounds. Along with the path number P2 and P3, the study was conducted on eccentric factor to and critical compressibility factor Zo of alkanes. The experimental values are in good agreement with the calculated ones by using the model proposed. The correlation coefficients and standard errors are of 0.997 9, 0.950 0, respectively and the standard errors are of 0. 002 6 and 0. 023, respectively. It provides a new method for predicting eccentric factor and critical compressibility factor.