DFT Studies on the NLO properties of Ruthenium(II) Thienyl Complexes

Detalhes bibliográficos
Autor(a) principal: Mendes, Paulo J.
Data de Publicação: 2011
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10174/3747
Resumo: The limitations of semiconductor-based electronic devices have inspired many researchers to develop new molecular photonic materials. Non-linear optical (NLO) phenomena can be used for electro-optic signalling and data processing. Molecular organotransition metal complexes have been extensively investigated for second-order NLO (SONLO) purposes, such as Second Harmonic Generation (SHG), due to fast and large NLO response, structural diversity and architectural flexibility allowing molecular design and engineering [1]. η5-Monocyclopentadienylmetal complexes of group VIII containing aromatic organic chromophores have proven to be promising molecules for SONLO applications. Among these organic chromophores, thiophene rings have shown to be very versatile due to low band-gap energies and intense electronic transitions [2,3]. In this communication, we present Density Functional Theory (DFT) and Time Dependent DFT (TD-DFT) studies on the elongation of the  electronic system in a series of new thiophene based 5-monocyclopentadienylruthenium (II) complexes of general formula [RuCp(P_P)-CC-{SC4H2}n-CHO] (where Cp = 5-monocyclopentadienyl; P_P = H2P(CH2)2PH2; n =1-3). Calculated structural and electronic data, namely β and UV-Vis spectra, will be correlated with experimental values in order to evaluate the accuracy of the B3LYP functional in the estimation of the SONLO properties of this type of complexes.
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spelling DFT Studies on the NLO properties of Ruthenium(II) Thienyl ComplexesDFTNLOOrganometallicsThe limitations of semiconductor-based electronic devices have inspired many researchers to develop new molecular photonic materials. Non-linear optical (NLO) phenomena can be used for electro-optic signalling and data processing. Molecular organotransition metal complexes have been extensively investigated for second-order NLO (SONLO) purposes, such as Second Harmonic Generation (SHG), due to fast and large NLO response, structural diversity and architectural flexibility allowing molecular design and engineering [1]. η5-Monocyclopentadienylmetal complexes of group VIII containing aromatic organic chromophores have proven to be promising molecules for SONLO applications. Among these organic chromophores, thiophene rings have shown to be very versatile due to low band-gap energies and intense electronic transitions [2,3]. In this communication, we present Density Functional Theory (DFT) and Time Dependent DFT (TD-DFT) studies on the elongation of the  electronic system in a series of new thiophene based 5-monocyclopentadienylruthenium (II) complexes of general formula [RuCp(P_P)-CC-{SC4H2}n-CHO] (where Cp = 5-monocyclopentadienyl; P_P = H2P(CH2)2PH2; n =1-3). Calculated structural and electronic data, namely β and UV-Vis spectra, will be correlated with experimental values in order to evaluate the accuracy of the B3LYP functional in the estimation of the SONLO properties of this type of complexes.Ninth Triennial Congress of the WORLD ASSOCIATION OF THEORETICAL AND COMPUTATIONAL CHEMISTS WATOC20112012-01-18T11:20:38Z2012-01-182011-01-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10174/3747http://hdl.handle.net/10174/3747engNinth Triennial Congress of the WORLD ASSOCIATION OF THEORETICAL AND COMPUTATIONAL CHEMISTS WATOC 2011, Santiago de Compostela, Spain, 17-22 July, 2011, Abstract PII 229http://www.watoc2011.com/index.php/homeQUIpjgm@uevora.pt305Mendes, Paulo J.info:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2024-01-03T18:41:10Zoai:dspace.uevora.pt:10174/3747Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T00:59:09.436098Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv DFT Studies on the NLO properties of Ruthenium(II) Thienyl Complexes
title DFT Studies on the NLO properties of Ruthenium(II) Thienyl Complexes
spellingShingle DFT Studies on the NLO properties of Ruthenium(II) Thienyl Complexes
Mendes, Paulo J.
DFT
NLO
Organometallics
title_short DFT Studies on the NLO properties of Ruthenium(II) Thienyl Complexes
title_full DFT Studies on the NLO properties of Ruthenium(II) Thienyl Complexes
title_fullStr DFT Studies on the NLO properties of Ruthenium(II) Thienyl Complexes
title_full_unstemmed DFT Studies on the NLO properties of Ruthenium(II) Thienyl Complexes
title_sort DFT Studies on the NLO properties of Ruthenium(II) Thienyl Complexes
author Mendes, Paulo J.
author_facet Mendes, Paulo J.
author_role author
dc.contributor.author.fl_str_mv Mendes, Paulo J.
dc.subject.por.fl_str_mv DFT
NLO
Organometallics
topic DFT
NLO
Organometallics
description The limitations of semiconductor-based electronic devices have inspired many researchers to develop new molecular photonic materials. Non-linear optical (NLO) phenomena can be used for electro-optic signalling and data processing. Molecular organotransition metal complexes have been extensively investigated for second-order NLO (SONLO) purposes, such as Second Harmonic Generation (SHG), due to fast and large NLO response, structural diversity and architectural flexibility allowing molecular design and engineering [1]. η5-Monocyclopentadienylmetal complexes of group VIII containing aromatic organic chromophores have proven to be promising molecules for SONLO applications. Among these organic chromophores, thiophene rings have shown to be very versatile due to low band-gap energies and intense electronic transitions [2,3]. In this communication, we present Density Functional Theory (DFT) and Time Dependent DFT (TD-DFT) studies on the elongation of the  electronic system in a series of new thiophene based 5-monocyclopentadienylruthenium (II) complexes of general formula [RuCp(P_P)-CC-{SC4H2}n-CHO] (where Cp = 5-monocyclopentadienyl; P_P = H2P(CH2)2PH2; n =1-3). Calculated structural and electronic data, namely β and UV-Vis spectra, will be correlated with experimental values in order to evaluate the accuracy of the B3LYP functional in the estimation of the SONLO properties of this type of complexes.
publishDate 2011
dc.date.none.fl_str_mv 2011-01-01T00:00:00Z
2012-01-18T11:20:38Z
2012-01-18
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://hdl.handle.net/10174/3747
http://hdl.handle.net/10174/3747
url http://hdl.handle.net/10174/3747
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Ninth Triennial Congress of the WORLD ASSOCIATION OF THEORETICAL AND COMPUTATIONAL CHEMISTS WATOC 2011, Santiago de Compostela, Spain, 17-22 July, 2011, Abstract PII 229
http://www.watoc2011.com/index.php/home
QUI
pjgm@uevora.pt
305
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Ninth Triennial Congress of the WORLD ASSOCIATION OF THEORETICAL AND COMPUTATIONAL CHEMISTS WATOC2011
publisher.none.fl_str_mv Ninth Triennial Congress of the WORLD ASSOCIATION OF THEORETICAL AND COMPUTATIONAL CHEMISTS WATOC2011
dc.source.none.fl_str_mv reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
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