溶液相有机化合物pK_a的量子化学计算

Quantum Chemistry Computation on pK_a Values of Organic Compounds in Solution

寻找一种理论计算方法来验证和补充实验数据,得到较为精确的溶剂化自由能和pKa,是众多理论化学家长期以来研究的重要方向。本综述较为详细地总结了近年发展起来的PCM理论模型在溶液相化合物溶剂化自由能、特别是近十年来有机化合物pKa的量子化学计算中的最新成果,比较了各种不同计算方法的精确性和各自特点。

Finding a theoretical calculation method to obtain the accurate solvation free energy and p Ka value so as to verify or complement the experimental data has long been an important aspect for many theoretical chemists. In this review, an overview of quantum chemistry computation research achievements concerning solvation free energy and pKa value of organic compounds in aqueous or organic mediums with the PCM solvation model in the recent years is presented. The accuracy and characteristics of different computational methods are also discussed.