量子化学计算预测高效液相色谱键合相的保留机理

本文用Gaussian98计算软件中的Hartree—Fock方法对高效液相色谱中溶质与固定相发生作用后产生的能量进行计算，并对溶质与C18键合相和苯胺甲基键合相相互作用的计算结果与实验结论进行了比较。结果表明，量化计算结果与色谱保留行为之间具有相关性，即分子间相互作用能量的高低，决定了保留值的大小，表现为能量越负，保留值越大，而且双倍键合量的能量低于单倍键合量。量化计算的方法将为色谱保留性能的研究和键合相的研制提供参考。

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 inleraction 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.