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 1³B₂(nₒπ*) and 1³A₂ (nₒπ*) triplet spectroscopic states involve intramolecular charge transfer from the oxygen to the carb...

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Detalles Bibliográficos
Autores principales:	Grinberg, Horacio, Marañon, Julio, Sorarrain, Oscar M.
Formato:	Articulo
Lenguaje:	Inglés
Publicado:	1982
Materias:	Química Física Electronic states Large molecules
Acceso en línea:	http://sedici.unlp.edu.ar/handle/10915/120325
Aporte de:	SEDICI (UNLP) de Universidad Nacional de La Plata

id	I19-R120-10915-120325
record_format	dspace
institution	Universidad Nacional de La Plata
institution_str	I-19
repository_str	R-120
collection	SEDICI (UNLP)
language	Inglés
topic	Química Física Electronic states Large molecules
spellingShingle	Química Física Electronic states Large molecules Grinberg, Horacio Marañon, Julio Sorarrain, Oscar M. 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
topic_facet	Química Física Electronic states Large molecules
description	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 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.
format	Articulo Articulo
author	Grinberg, Horacio Marañon, Julio Sorarrain, Oscar M.
author_facet	Grinberg, Horacio Marañon, Julio Sorarrain, Oscar M.
author_sort	Grinberg, Horacio
title	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
title_short	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
title_full	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
title_fullStr	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
title_full_unstemmed	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
title_sort	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
publishDate	1982
url	http://sedici.unlp.edu.ar/handle/10915/120325
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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

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