期刊
MOLECULES
卷 25, 期 3, 页码 -出版社
MDPI
DOI: 10.3390/molecules25030436
关键词
solvent effect; hydrogen bond; NMR; condensed matter; polarizable continuum model; reaction field; external electric field; proton transfer
资金
- Russian Foundation of Basic Research [20-03-00231]
- MDPI
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 CDF3/CDClF2. With some limitations, they can be applied to the chemically similar CHCl3 and CH2Cl2. 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.
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