Effect of substituents on prediction of TLC retention of tetra‐dentate Schiff bases and their Copper(II) and Nickel(II) complexes

The objectives of this study were to gain insights into structure–retention relationships and to propose the model to estimating their retention. Chromatographic investigation of series of 36 Schiff bases and their copper(II) and nickel(II) complexes was performed under both normal‐ and reverse‐phase conditions. Chemical structures of the compounds were characterized by molecular descriptors which are calculated from the structure and related to the chromatographic retention parameters by multiple linear regression analysis. Effects of chelation on retention parameters of investigated compounds, under normal‐ and reverse‐phase chromatographic conditions, were analyzed by principal component analysis, quantitative structure–retention relationship and quantitative structure–activity relationship models were developed on the basis of theoretical molecular descriptors, calculated exclusively from molecular structure, and parameters of retention and lipophilicity.