DFT studies on thiophene acetylide Ru(II) complexes for nonlinear optics: structure-function relationships and solvent effects
Autor(a) principal: | |
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Data de Publicação: | 2010 |
Outros Autores: | , |
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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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 |
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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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1799136486017204224 |