支链烷烃折光指数与其分子结构之间定量关系的二级结构信息法研究  

STUDY ON THE RELATIONSHIP BETWEEN REFRACTIVE INDEXES OF ALKANE ISOMERS AND ITS MOLECULAR STRUCTURE WITH THE TWO-ORDER STRUCTURAL INFORMATION METHOD

作　　者：王克强 

机构地区：[1]洛阳师专化学系

出　　处：《赣南师范学院学报》1993年第1期96-101,共6页Journal of Gannan Teachers' College(Social Science(2))

摘　　要：本文根根分子结构的特点,从分子间力的角度系统探讨了支链烷烃的折光指数与其分子结构之间的关系,提出了一种探讨结构性能关系的新方法一二级结构信息法,解决了拓扑万法普遍存在的“退化”问题,提高了计算结果的准确度。应用本文方法对138种支链烷烃折光指数的计算结果表明,计算值十分接近实验值。计算结果的平均相对误差为±0.001。应用本文定量关系,不仅能够预测支链烷烃的折光指数,而且有助于揭示物质结构性能关系之间的奥秘。A ccording to the characteristics of molecular structure, a new method,Two-order Stocture Information Method, is proposed for the first time in this paper, and an expression is established, which could be used to calculate the refractive indexes of alkane isomersnB = a + bexp ( - λ WK2/3 ) +cp32/3where a, b, c and λ are constants, Wk and P3 are the first-order and second-order structural information indexes respectively. The results calculated show that the averagerelative deviation from the experimental values are ±0.077% for 138 alkane isomers-less than those of all exsisting method.

关 键 词：折光指数 支链烷烃 分子结构 烷烃 

分 类 号：O623.11[理学—有机化学]