Quantum Chemistry Prediction of Retention Behavior of Bonded Stationary Phase in HPLC

Quantum chemistry is an available access to obtain some predictable information through quantum calculation.The chromatographic retention behavior of solute is influenced by interaction type and strength between solute and stationary phase.As a new application of quantum calculation,it has been used to estimate retention property of stationary phase.The computing model was based on a novel N-methylaniline bonded silica stationary phase,as compared with common ODS stationary phase.Some approximation was made for this model.Gaussian 98 was used as calculable tool with # rhf/sto-3g as computing method.It was found that the lower is interaction energy between stationary phase molecule and solute molecule,the longer is retention time.The calculted results were generally agreement with the conclusion from experiments.