Direkt zum Inhalt

Shenderovich, Ilya G. ; Denisov, Gleb S.

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.



Beteiligte Einrichtungen


Details

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftMolecules
Verlag:MDPI
Ort der Veröffentlichung:BASEL
Band:25
Seitenbereich:S. 436
Datum2020
InstitutionenChemie und Pharmazie > Institut für Organische Chemie
Chemie und Pharmazie > Zentrale Analytik
Identifikationsnummer
WertTyp
10.3390/molecules25030436DOI
Stichwörter / KeywordsNMR 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-Klassifikation500 Naturwissenschaften und Mathematik > 540 Chemie
StatusVeröffentlicht
BegutachtetJa, diese Version wurde begutachtet
An der Universität Regensburg entstandenJa
URN der UB Regensburgurn:nbn:de:bvb:355-epub-415600
Dokumenten-ID41560

Bibliographische Daten exportieren

Nur für Besitzer und Autoren: Kontrollseite des Eintrags

nach oben