DFT Studies on the Hyperpolarizabilities of Organometallic Complexes Containing Nitrile Thienyl Derived Ligands
Autor(a) principal: | |
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Data de Publicação: | 2013 |
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/10174/8860 |
Resumo: | The research of nonlinear optical (NLO) materials has grown in the past decades due to the potential application in optical device technology, like data storage, communication and bio-sensing. [1] For obtaining large molecular second-order nonlinear optical (SONLO) responses, i.e. large hyperpolarizabilities (β), molecules have to possess typical “push-pull” asymmetric structures. Organometallic complexes presenting heterocyclic organic chromophores have proven to be promising systems in this field. For instance, η5-monocyclopentadienylruthenium(II) and iron(II) complexes containing 1,2-di-(2-thienyl)-ethene and oligothiophene nitrile derived ligands have been studied for this purpose. [2-4] However additional studies using DFT were found to be very useful in order to understand the SONLO mechanism in these complexes. This work presents a Density Functional Theory (DFT) study on the optical properties and quadratic hyperpolarizabilities (β) of η5-monocyclopentadienyliron(II) and ruthenium(II) complexes containing the cited nitrile derived ligands as chromophores. An attempt to correlate the SONLO properties with the features of the calculated electronic structure and UV/Vis spectra of those complexes, in particular the lowest energy electronic transitions, will be performed. The elucidation of the most important electronic properties determining large β may guide the design of new molecules with interesting NLO properties. |
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DFT Studies on the Hyperpolarizabilities of Organometallic Complexes Containing Nitrile Thienyl Derived LigandsDFTHyperpolarizabilitiesOrganometallic ComplexesThienyl LigandsThe research of nonlinear optical (NLO) materials has grown in the past decades due to the potential application in optical device technology, like data storage, communication and bio-sensing. [1] For obtaining large molecular second-order nonlinear optical (SONLO) responses, i.e. large hyperpolarizabilities (β), molecules have to possess typical “push-pull” asymmetric structures. Organometallic complexes presenting heterocyclic organic chromophores have proven to be promising systems in this field. For instance, η5-monocyclopentadienylruthenium(II) and iron(II) complexes containing 1,2-di-(2-thienyl)-ethene and oligothiophene nitrile derived ligands have been studied for this purpose. [2-4] However additional studies using DFT were found to be very useful in order to understand the SONLO mechanism in these complexes. This work presents a Density Functional Theory (DFT) study on the optical properties and quadratic hyperpolarizabilities (β) of η5-monocyclopentadienyliron(II) and ruthenium(II) complexes containing the cited nitrile derived ligands as chromophores. An attempt to correlate the SONLO properties with the features of the calculated electronic structure and UV/Vis spectra of those complexes, in particular the lowest energy electronic transitions, will be performed. The elucidation of the most important electronic properties determining large β may guide the design of new molecules with interesting NLO properties.Universidade de Évora2013-10-14T15:00:22Z2013-10-142013-01-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/conferenceObjecthttp://hdl.handle.net/10174/8860http://hdl.handle.net/10174/8860engP. Tropecêlo, A.J. Carvalho, P.J. Mendes, “DFT Studies on the Hyperpolarizabilities of Organometallic Complexes Containing Nitrile Thienyl Derived Ligands”, Jornadas do Departamento de Química 2013, May 21, 2013, Évora, Portugal, Book of Abstracts P21http://www.jdqui2013.uevora.pt/index.php?/event/Programa/Livro-de-resumosnaonaosimQUIpjgm@uevora.ptndnd307Mendes, Paulo J.Tropecêlo, P.Carvalho, A.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:RCAAP2024-01-03T18:50:21Zoai:dspace.uevora.pt:10174/8860Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T01:03:04.370754Repositório 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 Hyperpolarizabilities of Organometallic Complexes Containing Nitrile Thienyl Derived Ligands |
title |
DFT Studies on the Hyperpolarizabilities of Organometallic Complexes Containing Nitrile Thienyl Derived Ligands |
spellingShingle |
DFT Studies on the Hyperpolarizabilities of Organometallic Complexes Containing Nitrile Thienyl Derived Ligands Mendes, Paulo J. DFT Hyperpolarizabilities Organometallic Complexes Thienyl Ligands |
title_short |
DFT Studies on the Hyperpolarizabilities of Organometallic Complexes Containing Nitrile Thienyl Derived Ligands |
title_full |
DFT Studies on the Hyperpolarizabilities of Organometallic Complexes Containing Nitrile Thienyl Derived Ligands |
title_fullStr |
DFT Studies on the Hyperpolarizabilities of Organometallic Complexes Containing Nitrile Thienyl Derived Ligands |
title_full_unstemmed |
DFT Studies on the Hyperpolarizabilities of Organometallic Complexes Containing Nitrile Thienyl Derived Ligands |
title_sort |
DFT Studies on the Hyperpolarizabilities of Organometallic Complexes Containing Nitrile Thienyl Derived Ligands |
author |
Mendes, Paulo J. |
author_facet |
Mendes, Paulo J. Tropecêlo, P. Carvalho, A.J. |
author_role |
author |
author2 |
Tropecêlo, P. Carvalho, A.J. |
author2_role |
author author |
dc.contributor.author.fl_str_mv |
Mendes, Paulo J. Tropecêlo, P. Carvalho, A.J. |
dc.subject.por.fl_str_mv |
DFT Hyperpolarizabilities Organometallic Complexes Thienyl Ligands |
topic |
DFT Hyperpolarizabilities Organometallic Complexes Thienyl Ligands |
description |
The research of nonlinear optical (NLO) materials has grown in the past decades due to the potential application in optical device technology, like data storage, communication and bio-sensing. [1] For obtaining large molecular second-order nonlinear optical (SONLO) responses, i.e. large hyperpolarizabilities (β), molecules have to possess typical “push-pull” asymmetric structures. Organometallic complexes presenting heterocyclic organic chromophores have proven to be promising systems in this field. For instance, η5-monocyclopentadienylruthenium(II) and iron(II) complexes containing 1,2-di-(2-thienyl)-ethene and oligothiophene nitrile derived ligands have been studied for this purpose. [2-4] However additional studies using DFT were found to be very useful in order to understand the SONLO mechanism in these complexes. This work presents a Density Functional Theory (DFT) study on the optical properties and quadratic hyperpolarizabilities (β) of η5-monocyclopentadienyliron(II) and ruthenium(II) complexes containing the cited nitrile derived ligands as chromophores. An attempt to correlate the SONLO properties with the features of the calculated electronic structure and UV/Vis spectra of those complexes, in particular the lowest energy electronic transitions, will be performed. The elucidation of the most important electronic properties determining large β may guide the design of new molecules with interesting NLO properties. |
publishDate |
2013 |
dc.date.none.fl_str_mv |
2013-10-14T15:00:22Z 2013-10-14 2013-01-01T00:00:00Z |
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/10174/8860 http://hdl.handle.net/10174/8860 |
url |
http://hdl.handle.net/10174/8860 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
P. Tropecêlo, A.J. Carvalho, P.J. Mendes, “DFT Studies on the Hyperpolarizabilities of Organometallic Complexes Containing Nitrile Thienyl Derived Ligands”, Jornadas do Departamento de Química 2013, May 21, 2013, Évora, Portugal, Book of Abstracts P21 http://www.jdqui2013.uevora.pt/index.php?/event/Programa/Livro-de-resumos nao nao sim QUI pjgm@uevora.pt nd nd 307 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.publisher.none.fl_str_mv |
Universidade de Évora |
publisher.none.fl_str_mv |
Universidade de Évora |
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 |
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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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