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Molecular orbital calculations of the electronic structure of the sydnones

✍ Scribed by Lemont B. Kier; Edward B. Roche

Publisher: John Wiley and Sons
Year: 1966
Tongue: English
Weight: 559 KB
Volume: 55
Category: Article
ISSN: 0022-3549
DOI: 10.1002/jps.2600550811

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✦ Synopsis

The electronic structure of the sydnone ring has been calculated from an w-HMO technique. Several new parameters for the calculation have been derived, in conjunction with previously used parameters. Charge densities derived have yielded accurate calculations of dipole moments. Energy levels have yielded values which correlate well with observed U.V. maxima. A general discussion of the calculated structures is presented.

UR INTEREST in the medicinal chemical as-0 pects of the mesoionic compounds known as the sydnones has reqiiired a further understanding of the chemistry of these aromatic heterocycles (1-6). Recent reviews of these coni-~

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