Molecular Orbital Theory of the Electronic Structure of Organic Compounds: IV. A CNDO/S-CI SCF MO Study on the Lower Electronic States of Large Molecules. Singlet-triplet Transitions of Dioxodiazacycloalkanes
The semiempirical molecular orbital CNDO/S-CI spectral parameterization has been used to elucidate the lower triplet electronic states of a series of dioxodiazacycloalkanes. The l3B2(no7r*) and l3A2(n0p) triplet spectroscopic states involve intramolecular charge transfer from the oxygen to the carbo...
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| Autores principales: | , , |
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| Formato: | JOUR |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_09320784_v37_n3_p232_Grinberg |
| Aporte de: |
| Sumario: | The semiempirical molecular orbital CNDO/S-CI spectral parameterization has been used to elucidate the lower triplet electronic states of a series of dioxodiazacycloalkanes. The l3B2(no7r*) and l3A2(n0p) triplet spectroscopic states involve intramolecular charge transfer from the oxygen to the carbon atom of the carbonyl group, which is supported by electron density calculations of these excited states. The solvation energy was incorporated in the calculations. © 1982, Walter de Gruyter. All rights reserved. |
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