Institute of Organic Chemistry, University of Regensburg, Universitaetstrasse 31, 93053 Regensburg, Germany.
Department of Physics, Saint-Petersburg State University, 198504 Saint-Petersburg, Russia.
Molecules. 2020 Jan 21;25(3):436. doi: 10.3390/molecules25030436.
The location of a mobile proton in acid-base complexes in aprotic solvents can be predicted using a simplified Adduct under Field (AuF) approach, where solute-solvent effects on the geometry of hydrogen bond are simulated using a fictitious external electric field. The parameters of the field have been estimated using experimental data on acid-base complexes in CDF/CDClF. With some limitations, they can be applied to the chemically similar CHCl and CHCl. The obtained data indicate that the solute-solvent effects are critically important regardless of the type of complexes. The temperature dependences of the strength and fluctuation rate of the field explain the behavior of experimentally measured parameters.
在非质子溶剂中，利用简化的加合物场（AuF）方法可以预测移动质子在酸碱配合物中的位置，其中通过虚构的外部电场模拟溶质-溶剂对氢键几何形状的影响。场的参数是使用 CDF/CDClF 中酸碱配合物的实验数据估算的。在某些限制条件下，它们可以应用于化学相似的 CHCl 和 CHCl。所得到的数据表明，无论配合物的类型如何，溶质-溶剂的影响都是至关重要的。场的强度和波动速率的温度依赖性解释了实验测量参数的行为。
