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

dc.creatorGrinberg, Horacio
dc.creatorMarañon, Julio
dc.creatorSorarrain, Oscar M.
dc.date1982
dc.date2021-06-15T18:32:35Z
dc.date.accessioned2023-07-15T02:06:58Z
dc.date.available2023-07-15T02:06:58Z
dc.identifierhttp://sedici.unlp.edu.ar/handle/10915/120325
dc.identifierissn:1865-7109
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/7460745
dc.descriptionThe semiempirical molecular orbital CNDO/S-CI spectral parameterization has been used to elucidate the lower triplet electronic states of a series of dioxodiazacycloalkanes. The 1³B₂(nₒπ*) and 1³A₂ (nₒπ*) 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.
dc.descriptionPublicado on line en 2014.
dc.descriptionFacultad de Ciencias Exactas
dc.formatapplication/pdf
dc.format232-237
dc.languageen
dc.rightshttp://creativecommons.org/licenses/by-nc-nd/3.0/
dc.rightsCreative Commons Attribution-NonCommercial-NoDerivs 3.0 Unported (CC BY-NC-ND 3.0)
dc.subjectQuímica
dc.subjectFísica
dc.subjectElectronic states
dc.subjectLarge molecules
dc.titleMolecular 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
dc.typeArticulo
dc.typeArticulo


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