Mono and Binuclear Complexes for Nonlinear Optical Switching: A DFT Study
Autor(a) principal: | |
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Data de Publicação: | 2011 |
Outros Autores: | , |
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/10174/3572 |
Resumo: | The search for materials exhibiting switchable second-order nonlinear optical (SONLO) properties has attracted a great deal of attention owing to their potential application as key nanoscale components for digital processing and data storage. Our research in organometallic complexes with SONLO properties resulted in the development of some new promising thienyl-acetylide 5-monocyclopentadieniliron(II) and ruthenium(II) complexes [1,2]. These compounds present typical push-pull architecture (crucial for maximizing the molecular quadratic hyperpolarizability, β), were an electron donor is linked to an electron acceptor group by a conjugated system. Changing the donor/acceptor abilities of any of these end-groups, by redox means for example, gives the chance to control the magnitude of β value, and hence obtain a SONLO switch. In this presentation, we show the application of Density Functional Theory (DFT) in the prediction of SONLO switching properties of mono and bimetallic complexes bearing two organometallic fragments, 5-monocyclopentadienyliron(II) and 5-monocyclopentadienylnickel(II) moieties, in different formal oxidation states. The obtained hyperpolarizabilities will be correlated with structural and electronic data. Results show that redox changes provide a feasible way to obtain good SONLO switches. |
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Mono and Binuclear Complexes for Nonlinear Optical Switching: A DFT StudyNonlinear OpticsSwitchingDFTComplexesThe search for materials exhibiting switchable second-order nonlinear optical (SONLO) properties has attracted a great deal of attention owing to their potential application as key nanoscale components for digital processing and data storage. Our research in organometallic complexes with SONLO properties resulted in the development of some new promising thienyl-acetylide 5-monocyclopentadieniliron(II) and ruthenium(II) complexes [1,2]. These compounds present typical push-pull architecture (crucial for maximizing the molecular quadratic hyperpolarizability, β), were an electron donor is linked to an electron acceptor group by a conjugated system. Changing the donor/acceptor abilities of any of these end-groups, by redox means for example, gives the chance to control the magnitude of β value, and hence obtain a SONLO switch. In this presentation, we show the application of Density Functional Theory (DFT) in the prediction of SONLO switching properties of mono and bimetallic complexes bearing two organometallic fragments, 5-monocyclopentadienyliron(II) and 5-monocyclopentadienylnickel(II) moieties, in different formal oxidation states. The obtained hyperpolarizabilities will be correlated with structural and electronic data. Results show that redox changes provide a feasible way to obtain good SONLO switches.Ninth Triennial Congress of the WORLD ASSOCIATION OF THEORETICAL AND COMPUTATIONAL CHEMISTS WATOC 20112012-01-16T10:29:12Z2012-01-162011-01-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/conferenceObjecthttp://hdl.handle.net/10174/3572http://hdl.handle.net/10174/3572engNinth Triennial Congress of the WORLD ASSOCIATION OF THEORETICAL AND COMPUTATIONAL CHEMISTS WATOC 2011, Santiago de Compostela, Spain, 17-22 July, 2011, Abstract PII 261Santiago de Compostela, Spain, 17-22 July, 2011WATOC 2011 Abstract PII 261naonaosimQUIpjgm@uevora.ptjpcar@uevora.ptajpalace@uevora.pt305Mendes, Paulo J.G.Ramalho, J.P. PratesCarvalho, A.J. Palaceinfo: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:RCAAP2024-01-03T18:40:50Zoai:dspace.uevora.pt:10174/3572Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T00:59:00.453682Repositório 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 |
Mono and Binuclear Complexes for Nonlinear Optical Switching: A DFT Study |
title |
Mono and Binuclear Complexes for Nonlinear Optical Switching: A DFT Study |
spellingShingle |
Mono and Binuclear Complexes for Nonlinear Optical Switching: A DFT Study Mendes, Paulo J.G. Nonlinear Optics Switching DFT Complexes |
title_short |
Mono and Binuclear Complexes for Nonlinear Optical Switching: A DFT Study |
title_full |
Mono and Binuclear Complexes for Nonlinear Optical Switching: A DFT Study |
title_fullStr |
Mono and Binuclear Complexes for Nonlinear Optical Switching: A DFT Study |
title_full_unstemmed |
Mono and Binuclear Complexes for Nonlinear Optical Switching: A DFT Study |
title_sort |
Mono and Binuclear Complexes for Nonlinear Optical Switching: A DFT Study |
author |
Mendes, Paulo J.G. |
author_facet |
Mendes, Paulo J.G. Ramalho, J.P. Prates Carvalho, A.J. Palace |
author_role |
author |
author2 |
Ramalho, J.P. Prates Carvalho, A.J. Palace |
author2_role |
author author |
dc.contributor.author.fl_str_mv |
Mendes, Paulo J.G. Ramalho, J.P. Prates Carvalho, A.J. Palace |
dc.subject.por.fl_str_mv |
Nonlinear Optics Switching DFT Complexes |
topic |
Nonlinear Optics Switching DFT Complexes |
description |
The search for materials exhibiting switchable second-order nonlinear optical (SONLO) properties has attracted a great deal of attention owing to their potential application as key nanoscale components for digital processing and data storage. Our research in organometallic complexes with SONLO properties resulted in the development of some new promising thienyl-acetylide 5-monocyclopentadieniliron(II) and ruthenium(II) complexes [1,2]. These compounds present typical push-pull architecture (crucial for maximizing the molecular quadratic hyperpolarizability, β), were an electron donor is linked to an electron acceptor group by a conjugated system. Changing the donor/acceptor abilities of any of these end-groups, by redox means for example, gives the chance to control the magnitude of β value, and hence obtain a SONLO switch. In this presentation, we show the application of Density Functional Theory (DFT) in the prediction of SONLO switching properties of mono and bimetallic complexes bearing two organometallic fragments, 5-monocyclopentadienyliron(II) and 5-monocyclopentadienylnickel(II) moieties, in different formal oxidation states. The obtained hyperpolarizabilities will be correlated with structural and electronic data. Results show that redox changes provide a feasible way to obtain good SONLO switches. |
publishDate |
2011 |
dc.date.none.fl_str_mv |
2011-01-01T00:00:00Z 2012-01-16T10:29:12Z 2012-01-16 |
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/10174/3572 http://hdl.handle.net/10174/3572 |
url |
http://hdl.handle.net/10174/3572 |
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 261 Santiago de Compostela, Spain, 17-22 July, 2011 WATOC 2011 Abstract PII 261 nao nao sim QUI pjgm@uevora.pt jpcar@uevora.pt ajpalace@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 WATOC 2011 |
publisher.none.fl_str_mv |
Ninth Triennial Congress of the WORLD ASSOCIATION OF THEORETICAL AND COMPUTATIONAL CHEMISTS WATOC 2011 |
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RCAAP |
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RCAAP |
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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) |
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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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