Studies On SONLO Properties Of Half-Sandwich Complexes Using TD-DFT Calculations
Autor(a) principal: | |
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Data de Publicação: | 2008 |
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/10174/5335 |
Resumo: | During the last decades there´s been a growing interest in the use of organometallic complexes as potential building blocks for second-order nonlinear optical (SONLO) materials, namely for photonics and integrated optics applications [1]. h5-Monocyclopentadienylmetal complexes are known to be good candidates for SONLO purposes. Systematic studies in these systems give the basis to predict that the combination of substituted acetylide thiophene chromophores with ruthenium and iron metal centers can enhance the first hyperpolarizabilitiy [2,3]. Also, it is well known that the first hyperpolarizability of purely organic push-pull molecules increases strongly with the length of the conjugated chain. Nevertheless, the exploitation of this effect in several h5-monocyclopentadienylmetal complexes showed contradictory results. The time-dependent density functional theory (TD-DFT) method within the DFT frame provides the satisfactory molecular orbital explanation for the electronic excitation, which is usually recommended for calculating the excited-state behaviours. In the case of organometallic complexes, the TDDFT method is one of the most suitable choices to calculate accurately the excited energy and first hyperpolarizabilities. In this work we used the TD-DFT method to study the first hyperpolarizabilities of [MCp(P_P)(CC{SC4H2}nY)] complexes (M=Ru, Fe; P_P= H2PCH2CH2PH2, DPPE; Y= CHO, NO2; n= 1,2) (Figure 1). The effect of the bidentate phosphine, different electron-withdrawing groups and the conjugated length of the chromophore will be evaluated. Our interest is not only to predict the β values but also to investigate the microscopic SONLO mechanism in these complexes. |
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Studies On SONLO Properties Of Half-Sandwich Complexes Using TD-DFT CalculationsSONLO PROPERTIESTD-DFTHALF-SANDWICH COMPLEXESDuring the last decades there´s been a growing interest in the use of organometallic complexes as potential building blocks for second-order nonlinear optical (SONLO) materials, namely for photonics and integrated optics applications [1]. h5-Monocyclopentadienylmetal complexes are known to be good candidates for SONLO purposes. Systematic studies in these systems give the basis to predict that the combination of substituted acetylide thiophene chromophores with ruthenium and iron metal centers can enhance the first hyperpolarizabilitiy [2,3]. Also, it is well known that the first hyperpolarizability of purely organic push-pull molecules increases strongly with the length of the conjugated chain. Nevertheless, the exploitation of this effect in several h5-monocyclopentadienylmetal complexes showed contradictory results. The time-dependent density functional theory (TD-DFT) method within the DFT frame provides the satisfactory molecular orbital explanation for the electronic excitation, which is usually recommended for calculating the excited-state behaviours. In the case of organometallic complexes, the TDDFT method is one of the most suitable choices to calculate accurately the excited energy and first hyperpolarizabilities. In this work we used the TD-DFT method to study the first hyperpolarizabilities of [MCp(P_P)(CC{SC4H2}nY)] complexes (M=Ru, Fe; P_P= H2PCH2CH2PH2, DPPE; Y= CHO, NO2; n= 1,2) (Figure 1). The effect of the bidentate phosphine, different electron-withdrawing groups and the conjugated length of the chromophore will be evaluated. Our interest is not only to predict the β values but also to investigate the microscopic SONLO mechanism in these complexes.XXI Encontro Nacional SPQ2012-10-11T11:01:05Z2012-10-112008-01-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/conferenceObjecthttp://hdl.handle.net/10174/5335http://hdl.handle.net/10174/5335engXXI Encontro Nacional SPQ, Porto, Portugal, June 2008, Book of Abstracts P126Porto, Portugalhttp://paginas.fe.up.pt/~xxien/documents/livro_de_resumos.pdfnaonaosimQUI - Comunicações - Em Congressos Científicos Nacionaispjgm@uevora.ptajpalace@uevora.pt306Mendes, Paulo J.Carvalho, 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:RCAAP2024-01-03T18:43:58Zoai:dspace.uevora.pt:10174/5335Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T01:00:20.381530Repositório 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 |
Studies On SONLO Properties Of Half-Sandwich Complexes Using TD-DFT Calculations |
title |
Studies On SONLO Properties Of Half-Sandwich Complexes Using TD-DFT Calculations |
spellingShingle |
Studies On SONLO Properties Of Half-Sandwich Complexes Using TD-DFT Calculations Mendes, Paulo J. SONLO PROPERTIES TD-DFT HALF-SANDWICH COMPLEXES |
title_short |
Studies On SONLO Properties Of Half-Sandwich Complexes Using TD-DFT Calculations |
title_full |
Studies On SONLO Properties Of Half-Sandwich Complexes Using TD-DFT Calculations |
title_fullStr |
Studies On SONLO Properties Of Half-Sandwich Complexes Using TD-DFT Calculations |
title_full_unstemmed |
Studies On SONLO Properties Of Half-Sandwich Complexes Using TD-DFT Calculations |
title_sort |
Studies On SONLO Properties Of Half-Sandwich Complexes Using TD-DFT Calculations |
author |
Mendes, Paulo J. |
author_facet |
Mendes, Paulo J. Carvalho, A.J. Palace |
author_role |
author |
author2 |
Carvalho, A.J. Palace |
author2_role |
author |
dc.contributor.author.fl_str_mv |
Mendes, Paulo J. Carvalho, A.J. Palace |
dc.subject.por.fl_str_mv |
SONLO PROPERTIES TD-DFT HALF-SANDWICH COMPLEXES |
topic |
SONLO PROPERTIES TD-DFT HALF-SANDWICH COMPLEXES |
description |
During the last decades there´s been a growing interest in the use of organometallic complexes as potential building blocks for second-order nonlinear optical (SONLO) materials, namely for photonics and integrated optics applications [1]. h5-Monocyclopentadienylmetal complexes are known to be good candidates for SONLO purposes. Systematic studies in these systems give the basis to predict that the combination of substituted acetylide thiophene chromophores with ruthenium and iron metal centers can enhance the first hyperpolarizabilitiy [2,3]. Also, it is well known that the first hyperpolarizability of purely organic push-pull molecules increases strongly with the length of the conjugated chain. Nevertheless, the exploitation of this effect in several h5-monocyclopentadienylmetal complexes showed contradictory results. The time-dependent density functional theory (TD-DFT) method within the DFT frame provides the satisfactory molecular orbital explanation for the electronic excitation, which is usually recommended for calculating the excited-state behaviours. In the case of organometallic complexes, the TDDFT method is one of the most suitable choices to calculate accurately the excited energy and first hyperpolarizabilities. In this work we used the TD-DFT method to study the first hyperpolarizabilities of [MCp(P_P)(CC{SC4H2}nY)] complexes (M=Ru, Fe; P_P= H2PCH2CH2PH2, DPPE; Y= CHO, NO2; n= 1,2) (Figure 1). The effect of the bidentate phosphine, different electron-withdrawing groups and the conjugated length of the chromophore will be evaluated. Our interest is not only to predict the β values but also to investigate the microscopic SONLO mechanism in these complexes. |
publishDate |
2008 |
dc.date.none.fl_str_mv |
2008-01-01T00:00:00Z 2012-10-11T11:01:05Z 2012-10-11 |
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/10174/5335 http://hdl.handle.net/10174/5335 |
url |
http://hdl.handle.net/10174/5335 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
XXI Encontro Nacional SPQ, Porto, Portugal, June 2008, Book of Abstracts P126 Porto, Portugal http://paginas.fe.up.pt/~xxien/documents/livro_de_resumos.pdf nao nao sim QUI - Comunicações - Em Congressos Científicos Nacionais pjgm@uevora.pt ajpalace@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 |
XXI Encontro Nacional SPQ |
publisher.none.fl_str_mv |
XXI Encontro Nacional SPQ |
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) |
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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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