不同极性固定相脂肪醇色谱保留指数QSRR研究  

Study on QSRR of gas chromatography retention index for aliphatic alcohols on different polarity

作　　者：彭国文[1] 肖方竹[2] 聂长明[1,3] 廖力夫[1] 杨胜园[2,4] 

机构地区：[1]南华大学化学化工学院,湖南衡阳421001 [2]南华大学公共卫生学院,湖南衡阳421001 [3]图卢兹第三大学量子化学与物理实验室,法国图卢兹31077 [4]湖南大学化学生物传感与计量学国家重点实验室,湖南长沙41008

出　　处：《化学研究与应用》2010年第12期1498-1504,共7页Chemical Research and Application

基　　金：国家自然科学基金(20877038)资助项目;湖南省教育厅科研基金资助项目(10C1180);衡阳市科技项目(2010ks32)资助项目

摘　　要：在分子拓扑化学理论基础上,根据脂肪醇分子中各原子特性,在距离矩阵基础上使用分子中原子的平衡电负性对分子图进行着色,构建了新的拓扑指数1Tp和2Tp,并对25个脂肪醇在6种不同极性固定相的色谱保留指数(RI)进行QSRR研究。6个拓扑模型的相关系数R均大于0.9872,得到的实验值与计算值的平均相对误差均小于2%,在实验范围以内。该拓扑指数物理意义明确,较好地描述了脂肪醇分子中各原子的电负性效应、支化效应、氢键缔合效应及空间效应,用于研究色谱保留指数,结果令人满意。同时对拓扑模型采用留一交叉检验法(leave-one-out cross-validation,LOO-CV)和外检验相结合的方法进行测试,测试结果显示模型具有良好稳定性和较强的预测能力。Based on distance matrix of molecular topological chemical theory and the atomic characteristics of aliphatic alcohols,we introduced two new topological indexes 1Tp and 2Tp with equilibrium electronegativity of atoms in the molecule.Quantitative Structure-Retention Relationship（QSRR） was systematically made between gas chromatography retention index（RI） of aliphatic alcohols and 1Tp and 2Tp on the six different stationary phases.It was found that the correlation coefficients of six topological models were all greater than 0.9872 and the average relative deviations between calculated values and experimented data of aliphatic alcohols were less than 2%,all of which were among the experimental deviations.1Tp and 2Tp could clearly described the quilibrium electro-negativity of atoms,the action of dispersion,the effect bonding hydrogen atoms and the spatial interaction of the molecules.The result was acceptably satisfactory if the 1Tp and 2Tp was used for the gas Chromatography retention index aliphatic alcohols.Leave-one-outcross-validation（LOO-CV） and external validation indicated that.the models have good stability and predictability.

关 键 词：气相色谱保留指数 平衡电负性 拓扑模型 脂肪醇 定量结构-保留关系 

分 类 号：O641.121[理学—物理化学]