Shenderovich Ilya G, Denisov Gleb S
Institute of Organic Chemistry, University of Regensburg, Universitaetstrasse 31, 93053 Regensburg, Germany.
Department of Physics, St. Petersburg State University, 198504 St. Petersburg, Russia.
Molecules. 2021 Feb 26;26(5):1283. doi: 10.3390/molecules26051283.
An implicit account of the solvent effect can be carried out using traditional static quantum chemistry calculations by applying an external electric field to the studied molecular system. This approach allows one to distinguish between the effects of the macroscopic reaction field of the solvent and specific solute-solvent interactions. In this study, we report on the dependence of the simulation results on the use of the polarizable continuum approximation and on the importance of the solvent effect in nonpolar solvents. The latter was demonstrated using experimental data on tautomeric equilibria between the pyridone and hydroxypyridine forms of 2,6-di-tert-butyl-4-hydroxy-pyridine in cyclohexane and chloroform.
通过对所研究的分子体系施加外部电场，利用传统的静态量子化学计算可以对溶剂效应进行隐式描述。这种方法能够区分溶剂宏观反应场的效应和特定溶质 - 溶剂相互作用。在本研究中，我们报告了模拟结果对可极化连续介质近似法的使用的依赖性，以及非极性溶剂中溶剂效应的重要性。后者通过2,6 - 二叔丁基 - 4 - 羟基吡啶在环己烷和氯仿中的吡啶酮形式与羟基吡啶形式之间互变异构平衡的实验数据得以证明。
