Electronic spectra of indolyl radicals: A time-dependent DFT study

Neutral and cationic indolyl radicals, such as those arising from tryptophan and melatonin, are involved in a variety of physiological situations. Due to their short life times, experimental characterization of these species is incomplete. We have performed density functional theory (DFT) calculatio...

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Autores principales: Crespo, A., Turjanski, A.G., Estrin, D.A.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00092614_v365_n1-2_p15_Crespo
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spelling todo:paper_00092614_v365_n1-2_p15_Crespo2023-10-03T14:08:18Z Electronic spectra of indolyl radicals: A time-dependent DFT study Crespo, A. Turjanski, A.G. Estrin, D.A. Neutral and cationic indolyl radicals, such as those arising from tryptophan and melatonin, are involved in a variety of physiological situations. Due to their short life times, experimental characterization of these species is incomplete. We have performed density functional theory (DFT) calculations in order to provide information of the electronic spectral properties of indole, melatonin and tryptophan radical and radical cations. We predict that the neutral and cationic radicals exhibit absorption ranges from 450 to 500 nm and from 520 to 570 nm, respectively. © 2002 Elsevier Science B.V. All rights reserved. Fil:Crespo, A. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Turjanski, A.G. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Estrin, D.A. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00092614_v365_n1-2_p15_Crespo
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description Neutral and cationic indolyl radicals, such as those arising from tryptophan and melatonin, are involved in a variety of physiological situations. Due to their short life times, experimental characterization of these species is incomplete. We have performed density functional theory (DFT) calculations in order to provide information of the electronic spectral properties of indole, melatonin and tryptophan radical and radical cations. We predict that the neutral and cationic radicals exhibit absorption ranges from 450 to 500 nm and from 520 to 570 nm, respectively. © 2002 Elsevier Science B.V. All rights reserved.
format JOUR
author Crespo, A.
Turjanski, A.G.
Estrin, D.A.
spellingShingle Crespo, A.
Turjanski, A.G.
Estrin, D.A.
Electronic spectra of indolyl radicals: A time-dependent DFT study
author_facet Crespo, A.
Turjanski, A.G.
Estrin, D.A.
author_sort Crespo, A.
title Electronic spectra of indolyl radicals: A time-dependent DFT study
title_short Electronic spectra of indolyl radicals: A time-dependent DFT study
title_full Electronic spectra of indolyl radicals: A time-dependent DFT study
title_fullStr Electronic spectra of indolyl radicals: A time-dependent DFT study
title_full_unstemmed Electronic spectra of indolyl radicals: A time-dependent DFT study
title_sort electronic spectra of indolyl radicals: a time-dependent dft study
url http://hdl.handle.net/20.500.12110/paper_00092614_v365_n1-2_p15_Crespo
work_keys_str_mv AT crespoa electronicspectraofindolylradicalsatimedependentdftstudy
AT turjanskiag electronicspectraofindolylradicalsatimedependentdftstudy
AT estrinda electronicspectraofindolylradicalsatimedependentdftstudy
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