DFT Studies on the NLO properties of Ruthenium(II) Thienyl Complexes
Autor(a) principal: | |
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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)-CC-{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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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)-CC-{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)-CC-{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) instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação instacron:RCAAP |
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Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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RCAAP |
institution |
RCAAP |
reponame_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
collection |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
repository.name.fl_str_mv |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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1817554187180834816 |