摘要
用碳原子代替醇中的氧,由此构建出结构与原化合物相似的分子.定义原子i的特征值为gi,并在邻接矩阵的基础上提出一个新的连接性指数nT和定位基参数δ,用0T、δ与25种醇在6种固定相上的气相色谱保留指数RI进行关联,其相关系数均大于0.98,预测值与实验值的一致性令人满意.
Replacing the oxygen atom of alcohol with carbon atom, a kind of molecule with little polarity is formed, whose structure is the same as the original compound. A characteristic value gi of atom i in a molecule is defined as gi=1＋∑hij A novel connectivity index ^nT based on the adjacency matrix and an orientating group parameter δ are derived in this paper. ^0 T and δ are highly correlated with the gas chromatographic retention indices of 25 alcohols on six stationary phases （SE-30,OV- 3,OV-7,0V-11,0V-17 and OV-25）. Their correlation coefficients are larger than 0.98. Results predicted are in agreement with those of the experiment.
出处
《徐州师范大学学报（自然科学版）》
CAS
2006年第3期54-56,59,共4页
Journal of Xuzhou Normal University(Natural Science Edition)
基金
江苏省高校自然科学基金资助项目(04KJD150195)
徐州师范大学自然科学基金资助项目(04XLB13)
关键词
连接性指数
醇
定量结构-色谱保留关系
气相色谱
connectivity index
alcohol
quantitative structure-retention relationship
gas chromatography
