摘要
本文试图改进Kier和Hall提出的分子连接性指数,提供一种更加完美的分子表征和分子设计技术。根据分子连接性指数定义,本文对其进行几何平均修正,使其更具解释性和丰富的含义,并命名为几何平均连接性指数(GMCI)。新的分子连接性指数用于一组含3-8个碳原子的烷烃7种性质的QSAR／QSPR研究,统计结果表明,由几何平均连接性指数所建模型普遍比传统的分子连接性指数所建模型要好。
The present study intend to modify the molecular connectivity index developed by Kier and Hail and provide a more perfect molecular characterization and molecular design technique. According to the definition of the molecular connectivity index, a modified molecular connectivity index having more meaningful interpretation, here named geometrical mean connectivity index （GMCI）, was proposed for the first time. The usefulness of the new index in QSAR/QSPR study was verified by its correction with a number of C3-C8 alkanes and the statistical results of the developed models demonstrated that the modified index have a comparable quality to the traditional molecular connectivity index.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2007年第1期61-68,共8页
Computers and Applied Chemistry
基金
国家自然科学基金资助项目(30470918)~~
作者简介
印春生（1953），男，博士，分析化学专业，导师：张懋森．
