Theoretical analysis of the retention behavior of alcohols in gas chromatography.
Quantitative structure-retention relationship (QSRR) models for the chromatographic (GC) retention times of alcohols on Superox 20M-diglycerol polarity stationary phase have been developed. Semi-empirical quantum chemical method (AM1) in MOPAC and Hartree-Fock (HF) method in Gaussian 98 implemented were employed to calculate a set of molecular descriptors of alcohols and ethyl acetate. Using multiple linear regression (MLR), we obtained the empirical functions with high correlation coefficient between retention times and quantum-chemical descriptors. The retention mechanism of alcohols of separation operating in the gas chromatogram was discussed. The results indicated that the QSRR models proposed were satisfactory.
Song
Yuanzhi
Y
Department of Chemistry, Huaiyin Teachers College, Jiangsu Province Key Laboratory for Chemistry of Low-Dimensional Materials, Huaian 223300, People's Republic of China. songyuanzhi@sina.com
Zhou
Jianfeng
J
Zi
Sanjun
S
Xie
Jiming
J
Ye
Yong
Y
D000438:Alcohols / Q000737:chemistry*; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D002849:Chromatography, Gas / Q000379:methods; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship; D013997:Time Factors
D000438:Alcohols