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, Alejandro, Turjanski, Adrián Gustavo, Estrin, Dario Ariel
Publicado: 2002
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v365_n1-2_p15_Crespo
http://hdl.handle.net/20.500.12110/paper_00092614_v365_n1-2_p15_Crespo
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_00092614_v365_n1-2_p15_Crespo
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spelling paper:paper_00092614_v365_n1-2_p15_Crespo2023-06-08T14:33:45Z Electronic spectra of indolyl radicals: A time-dependent DFT study Crespo, Alejandro Turjanski, Adrián Gustavo Estrin, Dario Ariel 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. 2002 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v365_n1-2_p15_Crespo 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.
author Crespo, Alejandro
Turjanski, Adrián Gustavo
Estrin, Dario Ariel
spellingShingle Crespo, Alejandro
Turjanski, Adrián Gustavo
Estrin, Dario Ariel
Electronic spectra of indolyl radicals: A time-dependent DFT study
author_facet Crespo, Alejandro
Turjanski, Adrián Gustavo
Estrin, Dario Ariel
author_sort Crespo, Alejandro
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
publishDate 2002
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v365_n1-2_p15_Crespo
http://hdl.handle.net/20.500.12110/paper_00092614_v365_n1-2_p15_Crespo
work_keys_str_mv AT crespoalejandro electronicspectraofindolylradicalsatimedependentdftstudy
AT turjanskiadriangustavo electronicspectraofindolylradicalsatimedependentdftstudy
AT estrindarioariel electronicspectraofindolylradicalsatimedependentdftstudy
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