DFT Studies on the Hyperpolarizabilities of Organometallic Complexes Containing Nitrile Thienyl Derived Ligands

Detalhes bibliográficos
Autor(a) principal: Mendes, Paulo J.
Data de Publicação: 2013
Outros Autores: Tropecêlo, P., Carvalho, A.J.
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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spelling 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
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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
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