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Spin density distribution in dialkyl oxalate radical anions

✍ Scribed by P. Brix; D. Helling; J. Voss

Publisher
John Wiley and Sons
Year
1988
Tongue
English
Weight
233 KB
Volume
26
Category
Article
ISSN
0749-1581

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✦ Synopsis

The isotropic and anisotropic ESR spectra of dialkyl oxalate radical anions, including derivatives which were labelled with "C or "0 in the carbonyl and *H or "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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## Abstract A theoretical study of π‐electron spin density distributions has been made for a series of fluoro‐substituted hydrocarbon radical cations using unrestricted Hartree‐Fock theory. Although some of the predicted proton splittings are not in very good agreement with experiment, the overall