Conformational Equilibria of a Thiadiazole Derivative in Solvents of Different Polarities: an NMR Study

The spatial structure of the 1-[5-(4-methoxyphenylamino)-1,2,4-thiadiazol-3-yl]-propan-2-ol molecule is analyzed by the methods of nuclear magnetic resonance (NMR) spectroscopy and quantum chemical calculations using the density functional theory. The ratio of probable conformers of the compound in...

Ausführliche Beschreibung

Gespeichert in:

Bibliographische Detailangaben
Veröffentlicht in:	Russian Journal of Physical Chemistry A 2022-04, Vol.96 (4), p.765-772
Hauptverfasser:	Khodov, I. A., Belov, K. V., Krestyaninov, M. A., Kiselev, M. G.
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemistry Chemistry and Materials Science Chloroform Density functional theory NMR NMR spectroscopy Nuclear magnetic resonance ON THE 90th ANNIVERSARY OF THE BIRTH OF G.A. KRESTOV Physical Chemistry Quantum chemistry Solvents Thiadiazoles
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!

Beschreibung
Zusammenfassung:	The spatial structure of the 1-[5-(4-methoxyphenylamino)-1,2,4-thiadiazol-3-yl]-propan-2-ol molecule is analyzed by the methods of nuclear magnetic resonance (NMR) spectroscopy and quantum chemical calculations using the density functional theory. The ratio of probable conformers of the compound in chloroform- d 1 and dimethylsulfoxide- d 6 is found. Conformational inversion of the compound molecules is observed upon changing the solvent.
ISSN:	0036-0244 1531-863X
DOI:	10.1134/S0036024422040148