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Adduct Under Field – a Qualitative Approach to Account for Solvent Effect on Hydrogen Bonding
Shenderovich, Ilya G.
und Denisov, Gleb S.
(2020)
Adduct Under Field – a Qualitative Approach to Account for Solvent Effect on Hydrogen Bonding.
Molecules 25, S. 436.
Veröffentlichungsdatum dieses Volltextes: 12 Feb 2020 10:30
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.41560
Zusammenfassung
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, ...
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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Details
| Dokumentenart | Artikel | ||||
| Titel eines Journals oder einer Zeitschrift | Molecules | ||||
| Verlag: | MDPI | ||||
|---|---|---|---|---|---|
| Ort der Veröffentlichung: | BASEL | ||||
| Band: | 25 | ||||
| Seitenbereich: | S. 436 | ||||
| Datum | 2020 | ||||
| Institutionen | Chemie und Pharmazie > Institut für Organische Chemie Chemie und Pharmazie > Zentrale Analytik | ||||
| Identifikationsnummer |
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| Stichwörter / 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 | ||||
| Dewey-Dezimal-Klassifikation | 500 Naturwissenschaften und Mathematik > 540 Chemie | ||||
| Status | Veröffentlicht | ||||
| Begutachtet | Ja, diese Version wurde begutachtet | ||||
| An der Universität Regensburg entstanden | Ja | ||||
| URN der UB Regensburg | urn:nbn:de:bvb:355-epub-415600 | ||||
| Dokumenten-ID | 41560 |
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