Shenderovich, Ilya G. and Denisov, Gleb S. (2020) Adduct under Field-A Qualitative Approach to Account for Solvent Effect on Hydrogen Bonding. MOLECULES, 25 (3): 436. ISSN , 1420-3049
Full text not available from this repository. (Request a copy)Abstract
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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | NMR CHEMICAL-SHIFTS; NUCLEAR-MAGNETIC-RESONANCE; HYDRATED EXCESS PROTONS; SOLID-STATE; ACID-BASE; INFRARED-SPECTROSCOPY; BOUND HOMODIMERS; BONDED COMPLEXES; CARBOXYLIC-ACID; RED-SHIFTS; solvent effect; hydrogen bond; NMR; condensed matter; polarizable continuum model; reaction field; external electric field; proton transfer |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Organische Chemie Chemistry and Pharmacy > Central Analytical Services |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 31 Mar 2021 07:07 |
| Last Modified: | 31 Mar 2021 07:07 |
| URI: | https://pred.uni-regensburg.de/id/eprint/45245 |
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