阿皮松M负载硅烷类化合物的气相色谱保留机理研究(英文)  

The retention mechanism of silane derivatives on Apiezon M stationary phase in GC

作　　者：王瑞侠[1] 宋远志[2,3,4] 叶勇[2] 阮敏[2,3] 谢吉民[4] 

机构地区：[1]池州学院化学与食品科学系,安徽池州247000 [2]江苏省化学低维材料重点实验室,淮阴师范学院化学系,江苏淮安223300 [3]教育部有机功能分子的合成和应用重点实验室,湖北武汉430062 [4]江苏大学工程学院,江苏镇江212013

出　　处：《华中师范大学学报（自然科学版）》2010年第3期448-454,共7页Journal of Central China Normal University：Natural Sciences

基　　金：the National Natural Science Foundation of China(20405011);Science Foundation of Jiangsu Province Education Department of China(04KJD1 50038);Chemical Materials and Engineering Laboratory Center of Anhui Province,The Natural Science Foundation of Anhui Province Education Department (KJ2010A246);the Natural Science Foundation of Chizhou College(XK0901)

摘　　要：利用AM1法全优化计算了一系列硅烷类化合物,并将获得的8种量化参数与其在阿皮松M上的气相(GC)Kovats指数进行多元线性回归(MLR),成功建立了QSRR模型,该模型的预测值与实验值基本吻合.A quantitative structure retention relationship （QSRR） model has been developed for the chromatographic （GC） Kovsts indices of silane derivatives on Apiezon M stationary phase. AM1 method was employed to calculate a set of molecular descriptors of silane derivatives. Using multi ple linear regression （MLR）, we obtained the empirical functions with high correlation coefficient between Kovkts indices and quantum-chemical descriptor. The results indicated that the QSRR models proposed were satisfactory.

关 键 词：定量结构-保留关系 多元线性回归 硅烷衍生物 人工神经网络 

分 类 号：O641.12[理学—物理化学]