DFT studies on thiophene acetylide Ru(II) complexes for nonlinear optics: structure-function relationships and solvent effects

Detalhes bibliográficos
Autor(a) principal: Mendes, Paulo J.
Data de Publicação: 2010
Outros Autores: Ramalho, J.P. Prates, Carvalho, A.J. Palace
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10174/5340
Resumo: Density functional theory (DFT) calculations were employed to investigate the second-order nonlinear optical (SONLO) properties of η5-monocyclopentadienylruthenium(II) thiophene acetylide complexes. From molecular structure, electronic states, and optical absorption spectra, we have studied the effect of donor or acceptor substituents in thiophene ligands on their first hyperpolarizabilities in vacuum. Calculations in solvated media have also been performed for the complex with the highest first hyperpolarizability obtained in vacuum. The results reveal a significant influence of solvation on the first hyperpolarizability of this compound. The improvement of the second-order nonlinear optical properties in solvated media is due not only to the change of the excitation energies but also to the increase of ground-state molecular polarization and efficiency of metal-to-ligand charge transfer for electronic excitations.
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spelling DFT studies on thiophene acetylide Ru(II) complexes for nonlinear optics: structure-function relationships and solvent effectsTD-DFTQuadratic hyperpolarizabilityRuthenium acetylide complexesSolvent effectsDensity functional theory (DFT) calculations were employed to investigate the second-order nonlinear optical (SONLO) properties of η5-monocyclopentadienylruthenium(II) thiophene acetylide complexes. From molecular structure, electronic states, and optical absorption spectra, we have studied the effect of donor or acceptor substituents in thiophene ligands on their first hyperpolarizabilities in vacuum. Calculations in solvated media have also been performed for the complex with the highest first hyperpolarizability obtained in vacuum. The results reveal a significant influence of solvation on the first hyperpolarizability of this compound. The improvement of the second-order nonlinear optical properties in solvated media is due not only to the change of the excitation energies but also to the increase of ground-state molecular polarization and efficiency of metal-to-ligand charge transfer for electronic excitations.Elsevier2012-10-11T11:18:11Z2012-10-112010-01-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10174/5340http://hdl.handle.net/10174/5340engJournal of Molecular Structure: THEOCHEM, 946 (2010) 33–42http://www.sciencedirect.com/science/article/pii/S0166128010000515QUI-Publicações-Artigos em Revistas Internacionais com Arbitragem Científicapjgm@uevora.ptjpcar@uevora.ptajpalace@uevora.pt306Mendes, Paulo J.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:RCAAP2024-01-03T18:43:57Zoai:dspace.uevora.pt:10174/5340Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T01:00:19.998108Repositório 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 thiophene acetylide Ru(II) complexes for nonlinear optics: structure-function relationships and solvent effects
title DFT studies on thiophene acetylide Ru(II) complexes for nonlinear optics: structure-function relationships and solvent effects
spellingShingle DFT studies on thiophene acetylide Ru(II) complexes for nonlinear optics: structure-function relationships and solvent effects
Mendes, Paulo J.
TD-DFT
Quadratic hyperpolarizability
Ruthenium acetylide complexes
Solvent effects
title_short DFT studies on thiophene acetylide Ru(II) complexes for nonlinear optics: structure-function relationships and solvent effects
title_full DFT studies on thiophene acetylide Ru(II) complexes for nonlinear optics: structure-function relationships and solvent effects
title_fullStr DFT studies on thiophene acetylide Ru(II) complexes for nonlinear optics: structure-function relationships and solvent effects
title_full_unstemmed DFT studies on thiophene acetylide Ru(II) complexes for nonlinear optics: structure-function relationships and solvent effects
title_sort DFT studies on thiophene acetylide Ru(II) complexes for nonlinear optics: structure-function relationships and solvent effects
author Mendes, Paulo J.
author_facet Mendes, Paulo J.
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.
Ramalho, J.P. Prates
Carvalho, A.J. Palace
dc.subject.por.fl_str_mv TD-DFT
Quadratic hyperpolarizability
Ruthenium acetylide complexes
Solvent effects
topic TD-DFT
Quadratic hyperpolarizability
Ruthenium acetylide complexes
Solvent effects
description Density functional theory (DFT) calculations were employed to investigate the second-order nonlinear optical (SONLO) properties of η5-monocyclopentadienylruthenium(II) thiophene acetylide complexes. From molecular structure, electronic states, and optical absorption spectra, we have studied the effect of donor or acceptor substituents in thiophene ligands on their first hyperpolarizabilities in vacuum. Calculations in solvated media have also been performed for the complex with the highest first hyperpolarizability obtained in vacuum. The results reveal a significant influence of solvation on the first hyperpolarizability of this compound. The improvement of the second-order nonlinear optical properties in solvated media is due not only to the change of the excitation energies but also to the increase of ground-state molecular polarization and efficiency of metal-to-ligand charge transfer for electronic excitations.
publishDate 2010
dc.date.none.fl_str_mv 2010-01-01T00:00:00Z
2012-10-11T11:18:11Z
2012-10-11
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://hdl.handle.net/10174/5340
http://hdl.handle.net/10174/5340
url http://hdl.handle.net/10174/5340
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Journal of Molecular Structure: THEOCHEM, 946 (2010) 33–42
http://www.sciencedirect.com/science/article/pii/S0166128010000515
QUI-Publicações-Artigos em Revistas Internacionais com Arbitragem Científica
pjgm@uevora.pt
jpcar@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 Elsevier
publisher.none.fl_str_mv Elsevier
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
instname_str Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron_str 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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