Study of Potential Switchable SONLO Ruthenium Complexes Using TD-DFT Approach
Autor(a) principal: | |
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Data de Publicação: | 2009 |
Tipo de documento: | Artigo de conferência |
Idioma: | eng |
Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
Texto Completo: | http://hdl.handle.net/10174/5064 |
Resumo: | Molecular second-order nonlinear optical (SONLO) organometallic materials continue to attract considerable interest on account of the promise they hold for applications in optical devices technology. Recently, the SONLO response of different metal complexes has been modulated by means of reversible redox active moieties able to act as efficient switches [1]. As a result, a new promising approach has emerged that is the concept of redox-switchable SONLO properties. This makes possible to achieve a switch in the SONLO response between two forms (‘on’ and ‘off”) since that the two molecular forms have great difference in the magnitude of the corresponding first hyperpolarizabilities. To date, the majority of the studies in this field were made on iron or ruthenium derivatives having a traditional dipolar donor-π-system-acceptor (D-π-A) structure with benzene-based backbone as organic spacer [2]. Due to their interesting electronic properties, thiophene-based derivatives are good candidates for SONLO purposes. Thus, the presence of redox-active metal centres together with a thiophene-based conjugated framework provides good opportunities for modulation of molecular NLO responses, and is hence a primary justification for the study of these systems. The time-dependent density functional theory (TD-DFT) method, since it provides a good molecular orbital description of processes involving electronic transitions, has been increasingly used to accurately calculate first hyperpolarizabilities of organometallic complexes. Thus, it can play a role in the study of complexes with potential modulation of their SONLO properties. In this work we report a preliminary TD-DFT study on η5-monocyclopentadienylruthenium complexes with substituted thiophene-based ligands in order to give a first insight on the potential use of these systems as switchable SONLO materials. |
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Study of Potential Switchable SONLO Ruthenium Complexes Using TD-DFT ApproachNLOswitchingRutheniumMolecular second-order nonlinear optical (SONLO) organometallic materials continue to attract considerable interest on account of the promise they hold for applications in optical devices technology. Recently, the SONLO response of different metal complexes has been modulated by means of reversible redox active moieties able to act as efficient switches [1]. As a result, a new promising approach has emerged that is the concept of redox-switchable SONLO properties. This makes possible to achieve a switch in the SONLO response between two forms (‘on’ and ‘off”) since that the two molecular forms have great difference in the magnitude of the corresponding first hyperpolarizabilities. To date, the majority of the studies in this field were made on iron or ruthenium derivatives having a traditional dipolar donor-π-system-acceptor (D-π-A) structure with benzene-based backbone as organic spacer [2]. Due to their interesting electronic properties, thiophene-based derivatives are good candidates for SONLO purposes. Thus, the presence of redox-active metal centres together with a thiophene-based conjugated framework provides good opportunities for modulation of molecular NLO responses, and is hence a primary justification for the study of these systems. The time-dependent density functional theory (TD-DFT) method, since it provides a good molecular orbital description of processes involving electronic transitions, has been increasingly used to accurately calculate first hyperpolarizabilities of organometallic complexes. Thus, it can play a role in the study of complexes with potential modulation of their SONLO properties. In this work we report a preliminary TD-DFT study on η5-monocyclopentadienylruthenium complexes with substituted thiophene-based ligands in order to give a first insight on the potential use of these systems as switchable SONLO materials.XVIII EuCOMC International Conference on Organometallic Chemistry Book of Abstracts2012-03-27T12:00:00Z2012-03-272009-01-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/conferenceObjecthttp://hdl.handle.net/10174/5064http://hdl.handle.net/10174/5064engXVIII EuCOMC International Conference on Organometallic Chemistry, Gothenburg, Sweden, 22-25 June 2009, Book of Abstracts P139Gothenburg, Swedenhttp://www.chemsoc.se/admin/UploadFile.aspx?path=/UserUploadFiles/ArkivOrganisk/EuCOMC18.pdfnaonaosimQUIpjgm@uevora.pt306Mendes, Paulo J. G.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:RCAAP2024-01-03T18:43:25Zoai:dspace.uevora.pt:10174/5064Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T01:00:07.483333Repositório 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 |
Study of Potential Switchable SONLO Ruthenium Complexes Using TD-DFT Approach |
title |
Study of Potential Switchable SONLO Ruthenium Complexes Using TD-DFT Approach |
spellingShingle |
Study of Potential Switchable SONLO Ruthenium Complexes Using TD-DFT Approach Mendes, Paulo J. G. NLO switching Ruthenium |
title_short |
Study of Potential Switchable SONLO Ruthenium Complexes Using TD-DFT Approach |
title_full |
Study of Potential Switchable SONLO Ruthenium Complexes Using TD-DFT Approach |
title_fullStr |
Study of Potential Switchable SONLO Ruthenium Complexes Using TD-DFT Approach |
title_full_unstemmed |
Study of Potential Switchable SONLO Ruthenium Complexes Using TD-DFT Approach |
title_sort |
Study of Potential Switchable SONLO Ruthenium Complexes Using TD-DFT Approach |
author |
Mendes, Paulo J. G. |
author_facet |
Mendes, Paulo J. G. |
author_role |
author |
dc.contributor.author.fl_str_mv |
Mendes, Paulo J. G. |
dc.subject.por.fl_str_mv |
NLO switching Ruthenium |
topic |
NLO switching Ruthenium |
description |
Molecular second-order nonlinear optical (SONLO) organometallic materials continue to attract considerable interest on account of the promise they hold for applications in optical devices technology. Recently, the SONLO response of different metal complexes has been modulated by means of reversible redox active moieties able to act as efficient switches [1]. As a result, a new promising approach has emerged that is the concept of redox-switchable SONLO properties. This makes possible to achieve a switch in the SONLO response between two forms (‘on’ and ‘off”) since that the two molecular forms have great difference in the magnitude of the corresponding first hyperpolarizabilities. To date, the majority of the studies in this field were made on iron or ruthenium derivatives having a traditional dipolar donor-π-system-acceptor (D-π-A) structure with benzene-based backbone as organic spacer [2]. Due to their interesting electronic properties, thiophene-based derivatives are good candidates for SONLO purposes. Thus, the presence of redox-active metal centres together with a thiophene-based conjugated framework provides good opportunities for modulation of molecular NLO responses, and is hence a primary justification for the study of these systems. The time-dependent density functional theory (TD-DFT) method, since it provides a good molecular orbital description of processes involving electronic transitions, has been increasingly used to accurately calculate first hyperpolarizabilities of organometallic complexes. Thus, it can play a role in the study of complexes with potential modulation of their SONLO properties. In this work we report a preliminary TD-DFT study on η5-monocyclopentadienylruthenium complexes with substituted thiophene-based ligands in order to give a first insight on the potential use of these systems as switchable SONLO materials. |
publishDate |
2009 |
dc.date.none.fl_str_mv |
2009-01-01T00:00:00Z 2012-03-27T12:00:00Z 2012-03-27 |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/conferenceObject |
format |
conferenceObject |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://hdl.handle.net/10174/5064 http://hdl.handle.net/10174/5064 |
url |
http://hdl.handle.net/10174/5064 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
XVIII EuCOMC International Conference on Organometallic Chemistry, Gothenburg, Sweden, 22-25 June 2009, Book of Abstracts P139 Gothenburg, Sweden http://www.chemsoc.se/admin/UploadFile.aspx?path=/UserUploadFiles/ArkivOrganisk/EuCOMC18.pdf nao nao sim QUI pjgm@uevora.pt 306 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.publisher.none.fl_str_mv |
XVIII EuCOMC International Conference on Organometallic Chemistry Book of Abstracts |
publisher.none.fl_str_mv |
XVIII EuCOMC International Conference on Organometallic Chemistry Book of Abstracts |
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) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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1799136483850846208 |