引用本文:
【打印本页】   【HTML】   【下载PDF全文】   View/Add Comment  【EndNote】   【RefMan】   【BibTex】
←前一篇|后一篇→ 过刊浏览    高级检索
本文已被:浏览 1081次   下载 978 本文二维码信息
码上扫一扫!
分享到: 微信 更多
Study on Structure-Refractive Index Relationship of Cycloalkanes and Alkanes
Du Xihua,Gu Juguan
Author NameAffiliationE-mail
Du Xihua Department of Chemistry Xuzhou Education College Xuzhou 221006 duxihua0715gy@mail.xzjy.cn 
Gu Juguan School of Sciences, Huzhou Normal College, Huzhou 313000  
Abstract:
A new structure information autocorrelation topological index tX is designed and developed based on the vertex degree of molecular topology and autocorrelation function of mathematics. Quantitative structure property the relationships for estimating the refractive index of cycloalkane and alkane are set up based on multiple linear regression. The vertex degree is defined as βi .The structure information autocorrelation topological index tX is set up with the βi. The refractive index (nD), for the 64 cycloalkanes, are correlated with this topological indices. The index, for the 27 alkanes, are also correlated with this topological indices. The calculated results showed that the calculated refractive index of cycloalkanes and alkanes are in good agreement with the experimental data, with the mean velative deviation 0.25%. With the established model, the refractive index of the other 5 alkanes are predicted.
Key words:  Quantitative structure-property relationships, Vertex degree, Structure information autocorrelation topological index, Refractive index, Cycloalkane, Alkane
FundProject:
环烷烃及烷烃的折光指数与结构的关系研究
堵锡华*,顾菊观
摘要:
以分子拓扑学点价和自相关函数研究为基础,设计开发出一种新的以点价计算为基础的结构信息自相关拓扑指数 tX.基于多元线性回归技术建立了对环烷烃及其烷烃的折光指数作出估算的定量结构-性质关系.点价被定义为βi ,由βi建构结构信息自相关拓扑指数tX.得到了它们与64种环烷烃的折光指数(nD)的二元回归方程和与27种烷烃的折光指数的二元回归方程.对环烷烃和烷烃折光指数的计算结果表明,计算值与实验值的一致性令人满意,平均误差为0.25% .利用建立的模型,对另外5种烷烃的折光指数进行了预测.
关键词:  定量结构-性质相关性  点价  结构信息自相关拓扑指数  折光指数  环烷烃  烷烃
DOI:10.1088/1674-0068/18/2/211-217
分类号: