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Spin density distribution in dialkyl oxalate radical anions
Author(s) -
Brix P.,
Helling D.,
Voss J.
Publication year - 1988
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.1260260410
Subject(s) - chemistry , mndo , spin density , hyperfine structure , oxalate , isotropy , hyperfine coupling , coupling constant , spin (aerodynamics) , anisotropy , alkyl , computational chemistry , spectral line , crystallography , radical , inorganic chemistry , molecule , organic chemistry , atomic physics , condensed matter physics , physics , quantum mechanics , particle physics , astronomy , aerospace engineering , engineering
The isotropic and anisotropic ESR spectra of dialkyl oxalate radical anions, including derivatives which were labelled with 13 C or 17 O in the carbonyl and 2 H or 13 C in the alkyl groups, were measured. The spin density distribution as determined from the experimental nuclear hyperfine coupling constants agrees very well with MNDO‐CI calculations. As a consequence of the strictly planar structure of the radical anions, E/Z isomers are observed.
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