Title
Theoretical, structural, vibrational, NMR, and thermal evidence of the inter- versus intramolecular hydrogen bonding in oxamides and thiooxamides Theoretical, structural, vibrational, NMR, and thermal evidence of the inter- versus intramolecular hydrogen bonding in oxamides and thiooxamides
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Washington, D.C. ,
Subject
Physics
Chemistry
Source (journal)
The journal of physical chemistry : A : molecules, spectroscopy, kinetics, environment and general theory. - Washington, D.C., 1997, currens
Volume/pages
108(2004) :24 , p. 5175-5182
ISSN
1089-5639
ISI
000221965300007
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
This contribution describes the study of hydrogen bonding in secondary oxamides, monothiooxamides, and dithiooxamides by ab initio calculations, X-ray diffractions, NMR spectra, thermal analysis, and variable-temperature infrared and Raman spectroscopy. The results can all be interpreted as a function of the change in the strength and the nature of the hydrogen bonding by substituting oxygen for sulfur in the series CH3-HNCOCONHCH3, CH3HNCSCONHCH3, CH3HNCSCSNHCH3 and by changing the steric influence of the alkyl group in a series of oxamides (RHNCOCNHR; R = CH3, C2H5, iC(3)H(7), tC(4)H(9)).
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