First Hyperpolarizabilities of η5-Monocyclopentadienylmetal Complexes from DFT Calculations
Autor(a) principal: | |
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Data de Publicação: | 2005 |
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/10174/5330 |
Resumo: | Organometallic complexes have been studied as potential building blocks for second-order nonlinear optical (SONLO) materials in view of their potential application in the area of integrated optics [1]. Experimental work on 5-monocyclopentadienylmetal complexes with benzene based chromophores showed that the first hyperpolarizability decreases with increasing conjugation length of the chromophores [2]. For similar 5-monocyclopentadienyliron complexes possessing thiophene based conjugated backbone, an inverse trend on experimental first hyperpolarizability with increasing conjugation length was observed [3]. In addition, the effect of the metal center on the first hyperpolarizability on 5-monocyclopentadienylmetal complexes with benzene based chromophores follow the order Co < Ni < Ru < Fe [2]. No experimental results for the similar complexes containing thiophene chromophores have been yet obtained. In order to get a better understanding on the electronic factors that may be responsible for the SONLO behavior of these compounds and their correlation with experimental crystallographic, spectroscopic and electrochemical data, DFT calculations using the GAMESS-US [4] package were made in model complexes [MCp(H2PCH2CH2PH2)(NC{SC4H2}nNO2)]+ (M=Fe, Ru; n=1-2). Spatial localization of electron charge has been performed to gain insight into the nature of the chromophores binding to the metal center. First static hyperpolarizabilities has been calculated and correlated to the HOMO-LUMO gaps. |
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First Hyperpolarizabilities of η5-Monocyclopentadienylmetal Complexes from DFT CalculationsFirst HyperpolarizabilitiesMetal ComplexesDFTOrganometallic complexes have been studied as potential building blocks for second-order nonlinear optical (SONLO) materials in view of their potential application in the area of integrated optics [1]. Experimental work on 5-monocyclopentadienylmetal complexes with benzene based chromophores showed that the first hyperpolarizability decreases with increasing conjugation length of the chromophores [2]. For similar 5-monocyclopentadienyliron complexes possessing thiophene based conjugated backbone, an inverse trend on experimental first hyperpolarizability with increasing conjugation length was observed [3]. In addition, the effect of the metal center on the first hyperpolarizability on 5-monocyclopentadienylmetal complexes with benzene based chromophores follow the order Co < Ni < Ru < Fe [2]. No experimental results for the similar complexes containing thiophene chromophores have been yet obtained. In order to get a better understanding on the electronic factors that may be responsible for the SONLO behavior of these compounds and their correlation with experimental crystallographic, spectroscopic and electrochemical data, DFT calculations using the GAMESS-US [4] package were made in model complexes [MCp(H2PCH2CH2PH2)(NC{SC4H2}nNO2)]+ (M=Fe, Ru; n=1-2). Spatial localization of electron charge has been performed to gain insight into the nature of the chromophores binding to the metal center. First static hyperpolarizabilities has been calculated and correlated to the HOMO-LUMO gaps.7º Encontro Nacional de Química-Física, SPQ2012-10-11T10:31:06Z2012-10-112005-01-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/conferenceObjecthttp://hdl.handle.net/10174/5330http://hdl.handle.net/10174/5330eng7º Encontro Nacional de Química-Física, SPQ, Porto, 5-7 Maio 2005, Book of Abstracts, p41PortonaonaosimQUI - Comunicações - Em Congressos Científicos Nacionaispjgm@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:RCAAP2024-01-03T18:43:57Zoai:dspace.uevora.pt:10174/5330Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T01:00:20.172555Repositório 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 |
First Hyperpolarizabilities of η5-Monocyclopentadienylmetal Complexes from DFT Calculations |
title |
First Hyperpolarizabilities of η5-Monocyclopentadienylmetal Complexes from DFT Calculations |
spellingShingle |
First Hyperpolarizabilities of η5-Monocyclopentadienylmetal Complexes from DFT Calculations Mendes, Paulo J. First Hyperpolarizabilities Metal Complexes DFT |
title_short |
First Hyperpolarizabilities of η5-Monocyclopentadienylmetal Complexes from DFT Calculations |
title_full |
First Hyperpolarizabilities of η5-Monocyclopentadienylmetal Complexes from DFT Calculations |
title_fullStr |
First Hyperpolarizabilities of η5-Monocyclopentadienylmetal Complexes from DFT Calculations |
title_full_unstemmed |
First Hyperpolarizabilities of η5-Monocyclopentadienylmetal Complexes from DFT Calculations |
title_sort |
First Hyperpolarizabilities of η5-Monocyclopentadienylmetal Complexes from DFT Calculations |
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 |
First Hyperpolarizabilities Metal Complexes DFT |
topic |
First Hyperpolarizabilities Metal Complexes DFT |
description |
Organometallic complexes have been studied as potential building blocks for second-order nonlinear optical (SONLO) materials in view of their potential application in the area of integrated optics [1]. Experimental work on 5-monocyclopentadienylmetal complexes with benzene based chromophores showed that the first hyperpolarizability decreases with increasing conjugation length of the chromophores [2]. For similar 5-monocyclopentadienyliron complexes possessing thiophene based conjugated backbone, an inverse trend on experimental first hyperpolarizability with increasing conjugation length was observed [3]. In addition, the effect of the metal center on the first hyperpolarizability on 5-monocyclopentadienylmetal complexes with benzene based chromophores follow the order Co < Ni < Ru < Fe [2]. No experimental results for the similar complexes containing thiophene chromophores have been yet obtained. In order to get a better understanding on the electronic factors that may be responsible for the SONLO behavior of these compounds and their correlation with experimental crystallographic, spectroscopic and electrochemical data, DFT calculations using the GAMESS-US [4] package were made in model complexes [MCp(H2PCH2CH2PH2)(NC{SC4H2}nNO2)]+ (M=Fe, Ru; n=1-2). Spatial localization of electron charge has been performed to gain insight into the nature of the chromophores binding to the metal center. First static hyperpolarizabilities has been calculated and correlated to the HOMO-LUMO gaps. |
publishDate |
2005 |
dc.date.none.fl_str_mv |
2005-01-01T00:00:00Z 2012-10-11T10:31:06Z 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/10174/5330 http://hdl.handle.net/10174/5330 |
url |
http://hdl.handle.net/10174/5330 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
7º Encontro Nacional de Química-Física, SPQ, Porto, 5-7 Maio 2005, Book of Abstracts, p41 Porto nao nao sim QUI - Comunicações - Em Congressos Científicos Nacionais 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 |
7º Encontro Nacional de Química-Física, SPQ |
publisher.none.fl_str_mv |
7º Encontro Nacional de Química-Física, SPQ |
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Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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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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1799136486024544256 |