超分子与纯分子连接性指数的研究与应用  

RESEARCH AND APPLICATION OF MOLECULAR AND SUPERMOLECULAR CONNECTIVITY INDICES

作　　者：胡力玫[1] 熊清[2] 蒋兴荣[3] 李志良[2] 

机构地区：[1]重庆师范大学化学系,重庆400047 [2]重庆大学化学化工学院,重庆400044 [3]重庆大学生物工程学院,重庆400044

出　　处：《西南农业大学学报（自然科学版）》2003年第5期400-404,共5页Journal of Southwest Agricultural University

基　　金：教育部"春晖计划"项目启动基金;机械部学术带头人才专项基金资助项目

摘　　要：根据有关原理与方法,计算了色谱分离过程中溶质分子的分子连接性指数及其与固定相形成超分子的超分子连接性指数。并用这些指数对硫醇类化合物在聚乙二醇固定相上分离的定量结构一保留关系(QSRR)进行了研究,所得回归方程相关系数高达0.99。该方法不仅保留了分子连接性指数的优点,还能够反映溶质分子与固定相相互作用模型对色谱保留值的影响,因此超分子连接性指数比分子连接性指数能更全面地反映影响色谱保留值的因素,使用范围更广泛,具有良好应用前景。A novel approach is described to quantitative relationships between chromatographic parameters and chemical structure. It is based on the complex model formed between the solutes and the stationary. The main advantage of the present approach lies in that the contributions of the intermolecular interaction to the chromatographic parameters can be obtained. In an experiment in which this approach was adopted to study the series of sulfur alcohol compounds, the correlation coefficient R was as high as 0. 98. The influences of the Delta values of the hydrogen atoms to QSSR (quantitative structure - retention relationship) are discussed.

关 键 词：定量结构-保留关系 超分子连接性指数 色谱保留值 硫醇类化合物 

分 类 号：O657.72[理学—分析化学]