Gas Chromatographic Quantitative Structure - Retention Relationship

Quantitative structure-retention relationship of compounds is an important subject in chromatographic study. It bases on the weakly intermolecular force that can be described by the structure parameters of solutes. Multiple linear regression (MLR) bases on forward stepwise multiple regression techniques is used for predicting gas chromatographic retention index of compounds after calculating their quantum-chemical parameters such as dipole moment (μ), polarizability (α), the energy of the highest occupied molecular orbit (EHOMO), the energy of the lowest unoccupied molecular orbit (ELUMO), the maximum positive charge of atom (Qmax), the minimum negative charge of atom (Qmin), molecular volume (V), surface area S. All the parameters possess the advantages of clear physical significance and easy computation. It has been demonstrated that the methods are successfully used for QSRR studies of quinazoline derivatives, alkypyridine, haloid alkane, ketone, alcohol, sulfur alcohol compounds.A novel approach to the study of quantitative relationships between chromatographic parameters and the chemical structure is introduced. It is based on the complex model formed between the solutes and the stationary. The main advantage of the present approach is that the contributions of the intermolecular interaction to the chromatographic parameters studied can be obtained explicitly. By using this approach, the quantitative structure-retention relationships of alcohol compounds on column SE-30 and column XE-60 are studied, the results show that all the correlation coefficients are higher than 0.98. The hydrogen in the hydrogen bond treated as all other hydrogen of the molecular that is studied through the QSRR of alcohol, primary amine, second amine, sulfur alcohol and ester compounds on column polyethylene glycol. The influence of the supramolecular structure model is also discussed. The supramolecular connectivity indices are superior in correlation and predicting the retention data.We define a novel valence δiv through connecting quantum chemical parameters with molecular connectivity index and apply it to the QSRR of alcohol, ketone, ester compounds. The results are good and the study will offer the academic basis for the chromatographic separation and expand the application of molecular connectivity index in gas chromatography.