Homogeneous model phases were constructed for developing an in silico model study on molecular interactions in reversed-phase liquid chromatography. The different versions of molecular mechanics 2 (MM2) programs demonstrated the weight of hydrogen bonding energy contribution. The correlation coefficient between the energy values calculated using the latest version of MM2 and log k values of phenolic compounds measured using reversed-phase liquid chromatography was 0.95 (n = 48) using alkylbenzenes as calibration standard compounds.
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