Physical properties of organic thiones: Part III. The evaluation of transition energies, resonance energies and charge diagrams of organic thiones and dithioates
✍ Scribed by M. J. Janssen
- Publisher
- Elsevier Science
- Year
- 2010
- Tongue
- English
- Weight
- 392 KB
- Volume
- 79
- Category
- Article
- ISSN
- 0165-0513
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✦ Synopsis
Abstract
An empirical LCAO MO method, in which self‐consistency was introduced, was applied to molecules of the general structure ABCS and ACS~2~^−^, in which A and B are saturated radicals bonded to the thione or dithioate group by carbon, sulphur, oxygen or nitrogen.
The transition energies for n → π* and π →π* transitions, the resonance energies and the charge diagrams are evaluated. The calculated transition energies proved to be related to the measured absorption frequencies for both transitions. A discrepancy is encountered between the experimental and theoretical assignment of the π → π* transition for the nitrogen‐containing thiones.