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 Transitio...
- Autores
- Grinberg, Horacio; Marañon, Julio; Sorarrain, Oscar M.
- Año de publicación
- 1982
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- 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.
Publicado on line en 2014.
Facultad de Ciencias Exactas - Materia
-
Química
Física
Electronic states
Large molecules - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- http://creativecommons.org/licenses/by-nc-nd/3.0/
- Repositorio
.jpg)
- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/120325
Ver los metadatos del registro completo
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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 DioxodiazacycloalkanesGrinberg, HoracioMarañon, JulioSorarrain, Oscar M.QuímicaFísicaElectronic statesLarge moleculesThe 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.Publicado on line en 2014.Facultad de Ciencias Exactas1982info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf232-237http://sedici.unlp.edu.ar/handle/10915/120325enginfo:eu-repo/semantics/altIdentifier/issn/1865-7109info:eu-repo/semantics/altIdentifier/doi/10.1515/zna-1982-0305info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-nd/3.0/Creative Commons Attribution-NonCommercial-NoDerivs 3.0 Unported (CC BY-NC-ND 3.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-10-22T17:09:20Zoai:sedici.unlp.edu.ar:10915/120325Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-10-22 17:09:21.085SEDICI (UNLP) - Universidad Nacional de La Platafalse |
| dc.title.none.fl_str_mv |
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 |
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 |
| spellingShingle |
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 Grinberg, Horacio Química Física Electronic states Large molecules |
| 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 |
| dc.creator.none.fl_str_mv |
Grinberg, Horacio Marañon, Julio Sorarrain, Oscar M. |
| author |
Grinberg, Horacio |
| author_facet |
Grinberg, Horacio Marañon, Julio Sorarrain, Oscar M. |
| author_role |
author |
| author2 |
Marañon, Julio Sorarrain, Oscar M. |
| author2_role |
author author |
| dc.subject.none.fl_str_mv |
Química Física Electronic states Large molecules |
| topic |
Química Física Electronic states Large molecules |
| dc.description.none.fl_txt_mv |
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. Publicado on line en 2014. Facultad de Ciencias Exactas |
| 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. |
| publishDate |
1982 |
| dc.date.none.fl_str_mv |
1982 |
| dc.type.none.fl_str_mv |
info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Articulo http://purl.org/coar/resource_type/c_6501 info:ar-repo/semantics/articulo |
| format |
article |
| status_str |
publishedVersion |
| dc.identifier.none.fl_str_mv |
http://sedici.unlp.edu.ar/handle/10915/120325 |
| url |
http://sedici.unlp.edu.ar/handle/10915/120325 |
| dc.language.none.fl_str_mv |
eng |
| language |
eng |
| dc.relation.none.fl_str_mv |
info:eu-repo/semantics/altIdentifier/issn/1865-7109 info:eu-repo/semantics/altIdentifier/doi/10.1515/zna-1982-0305 |
| dc.rights.none.fl_str_mv |
info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by-nc-nd/3.0/ Creative Commons Attribution-NonCommercial-NoDerivs 3.0 Unported (CC BY-NC-ND 3.0) |
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openAccess |
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http://creativecommons.org/licenses/by-nc-nd/3.0/ Creative Commons Attribution-NonCommercial-NoDerivs 3.0 Unported (CC BY-NC-ND 3.0) |
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application/pdf 232-237 |
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