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17 O NMR spectra of α‐diesters
Author(s) -
Cerioni Giovanni,
Uccheddu Gianluca
Publication year - 2006
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1726
Subject(s) - dihedral angle , chemistry , nmr spectra database , computational chemistry , molecular mechanics , acetonitrile , chemical shift , nuclear magnetic resonance spectroscopy , spectral line , carbon 13 nmr , molecular dynamics , stereochemistry , molecule , organic chemistry , hydrogen bond , quantum mechanics , physics
17 O NMR spectra of title compounds were measured at natural abundance in acetonitrile solutions. Intercarbonyl dihedral angles have been estimated by molecular mechanics, which show invariance except in one case. Because of this invariance, contrary to other α‐dicarbonyl compounds, a correlation between chemical shifts and dihedral intercarbonyl angles could not be developed. Spectroscopic and computational results allowed us to evaluate other conformational features. Copyright © 2005 John Wiley & Sons, Ltd.