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: Grinberg, H., Marañon, J., Sorarrain, O.M.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_09320784_v37_n3_p232_Grinberg
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling todo:paper_09320784_v37_n3_p232_Grinberg2023-10-03T15:48:31Z 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, H. Marañon, J. Sorarrain, O.M. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_09320784_v37_n3_p232_Grinberg
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
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 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.
format JOUR
author Grinberg, H.
Marañon, J.
Sorarrain, O.M.
spellingShingle Grinberg, H.
Marañon, J.
Sorarrain, O.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
author_facet Grinberg, H.
Marañon, J.
Sorarrain, O.M.
author_sort Grinberg, H.
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
url http://hdl.handle.net/20.500.12110/paper_09320784_v37_n3_p232_Grinberg
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AT maranonj molecularorbitaltheoryoftheelectronicstructureoforganiccompoundsivacndosciscfmostudyonthelowerelectronicstatesoflargemoleculessinglettriplettransitionsofdioxodiazacycloalkanes
AT sorarrainom molecularorbitaltheoryoftheelectronicstructureoforganiccompoundsivacndosciscfmostudyonthelowerelectronicstatesoflargemoleculessinglettriplettransitionsofdioxodiazacycloalkanes
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