Ground and excited state properties of alizarin and its isomers Dedicated to professor Krzysztof Fitzner of the occasion of his 70th birthday.

Four different alizarin dyes are studied with optical, electrochemical and quantum-chemical techniques. Despite structural similarities they show marked differences regarding both ground and excited state properties. All these dyes are characterized with strong HOMO-LUMO transitions of internal char...

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Detalles Bibliográficos
Autores principales: Mech, J., Grela, M.A., Szaciłowski, K.
Formato: JOUR
Lenguaje:English
Materias:
Alizarin
Density functional theory
Dihydroxyanthraquinone
Excited state
Optical spectroscopy
Reorganization
Dye-Sensitized solar cell
Excited-state properties
Internal charge transfer
Intramolecular proton transfer
Quantum-chemical techniques
Isomers
Quantum chemistry
Solar cells
Excited states
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_01437208_v103_n_p202_Mech
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_01437208_v103_n_p202_Mech
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spelling todo:paper_01437208_v103_n_p202_Mech2023-10-03T14:59:23Z Ground and excited state properties of alizarin and its isomers Dedicated to professor Krzysztof Fitzner of the occasion of his 70th birthday. Mech, J. Grela, M.A. Szaciłowski, K. Alizarin Density functional theory Dihydroxyanthraquinone Excited state Optical spectroscopy Reorganization Dihydroxyanthraquinone Dye-Sensitized solar cell Excited-state properties Internal charge transfer Intramolecular proton transfer Optical spectroscopy Quantum-chemical techniques Reorganization Alizarin Density functional theory Isomers Quantum chemistry Solar cells Excited states Four different alizarin dyes are studied with optical, electrochemical and quantum-chemical techniques. Despite structural similarities they show marked differences regarding both ground and excited state properties. All these dyes are characterized with strong HOMO-LUMO transitions of internal charge transfer character. These transitions, however, show different reorganization energies due to involvement of intramolecular proton transfer processes. Differences in charge redistribution upon excitation may lead to different photochemical reactivity of these species and also to different behavior in dye-sensitized solar cells and other devices. © 2013 Elsevier Ltd. All rights reserved. JOUR English info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_01437208_v103_n_p202_Mech
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
language English
orig_language_str_mv English
topic Alizarin
Density functional theory
Dihydroxyanthraquinone
Excited state
Optical spectroscopy
Reorganization
Dihydroxyanthraquinone
Dye-Sensitized solar cell
Excited-state properties
Internal charge transfer
Intramolecular proton transfer
Optical spectroscopy
Quantum-chemical techniques
Reorganization
Alizarin
Density functional theory
Isomers
Quantum chemistry
Solar cells
Excited states
spellingShingle Alizarin
Density functional theory
Dihydroxyanthraquinone
Excited state
Optical spectroscopy
Reorganization
Dihydroxyanthraquinone
Dye-Sensitized solar cell
Excited-state properties
Internal charge transfer
Intramolecular proton transfer
Optical spectroscopy
Quantum-chemical techniques
Reorganization
Alizarin
Density functional theory
Isomers
Quantum chemistry
Solar cells
Excited states
Mech, J.
Grela, M.A.
Szaciłowski, K.
Ground and excited state properties of alizarin and its isomers Dedicated to professor Krzysztof Fitzner of the occasion of his 70th birthday.
topic_facet Alizarin
Density functional theory
Dihydroxyanthraquinone
Excited state
Optical spectroscopy
Reorganization
Dihydroxyanthraquinone
Dye-Sensitized solar cell
Excited-state properties
Internal charge transfer
Intramolecular proton transfer
Optical spectroscopy
Quantum-chemical techniques
Reorganization
Alizarin
Density functional theory
Isomers
Quantum chemistry
Solar cells
Excited states
description Four different alizarin dyes are studied with optical, electrochemical and quantum-chemical techniques. Despite structural similarities they show marked differences regarding both ground and excited state properties. All these dyes are characterized with strong HOMO-LUMO transitions of internal charge transfer character. These transitions, however, show different reorganization energies due to involvement of intramolecular proton transfer processes. Differences in charge redistribution upon excitation may lead to different photochemical reactivity of these species and also to different behavior in dye-sensitized solar cells and other devices. © 2013 Elsevier Ltd. All rights reserved.
format JOUR
author Mech, J.
Grela, M.A.
Szaciłowski, K.
author_facet Mech, J.
Grela, M.A.
Szaciłowski, K.
author_sort Mech, J.
title Ground and excited state properties of alizarin and its isomers Dedicated to professor Krzysztof Fitzner of the occasion of his 70th birthday.
title_short Ground and excited state properties of alizarin and its isomers Dedicated to professor Krzysztof Fitzner of the occasion of his 70th birthday.
title_full Ground and excited state properties of alizarin and its isomers Dedicated to professor Krzysztof Fitzner of the occasion of his 70th birthday.
title_fullStr Ground and excited state properties of alizarin and its isomers Dedicated to professor Krzysztof Fitzner of the occasion of his 70th birthday.
title_full_unstemmed Ground and excited state properties of alizarin and its isomers Dedicated to professor Krzysztof Fitzner of the occasion of his 70th birthday.
title_sort ground and excited state properties of alizarin and its isomers dedicated to professor krzysztof fitzner of the occasion of his 70th birthday.
url http://hdl.handle.net/20.500.12110/paper_01437208_v103_n_p202_Mech
work_keys_str_mv AT mechj groundandexcitedstatepropertiesofalizarinanditsisomersdedicatedtoprofessorkrzysztoffitzneroftheoccasionofhis70thbirthday
AT grelama groundandexcitedstatepropertiesofalizarinanditsisomersdedicatedtoprofessorkrzysztoffitzneroftheoccasionofhis70thbirthday
AT szaciłowskik groundandexcitedstatepropertiesofalizarinanditsisomersdedicatedtoprofessorkrzysztoffitzneroftheoccasionofhis70thbirthday
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