Experimental and theoretical studies of the second- and third-order NLO properties of a semi-organic compound: 6-Aminoquinolinium iodide monohydrate
Autor(a) principal: | |
---|---|
Data de Publicação: | 2014 |
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/10316/27120 https://doi.org/10.1016/j.chemphys.2013.11.001 |
Resumo: | A new semi-organic compound, 6-aminoquinolinium iodide monohydrate (I), has been synthesized and characterized by single crystal X-ray diffraction, UV–vis absorption and fluorescence spectroscopy and nonlinear optical (NLO) measurements. The second- and third-order NLO responses were investigated with the second- and third-harmonic Maker fringes techniques, carried out on thin films at a fundamental wavelength of 1064 nm. From the molecular structure, the molecular hyperpolarizability tensors were determined with density functional theory and second-order Møller–Plesset perturbation method. The second- and third-order susceptibility tensors of the reported crystal were evaluated using the oriented gas model with the Lorenz–Lorentz and the Wortmann–Bishop local-field corrections. The calculations using the Wortmann–Bishop local-field were able to reproduce the correct order of magnitude of the experimental third-order susceptibilities. The value of χ(3) obtained by summing the effective third-order polarizability calculated for the asymmetric unit surrounded by ESP-derived charges have also the same order of magnitude of the experimental. |
id |
RCAP_80d3e75358429e61221ad9e3d9b2e475 |
---|---|
oai_identifier_str |
oai:estudogeral.uc.pt:10316/27120 |
network_acronym_str |
RCAP |
network_name_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
repository_id_str |
7160 |
spelling |
Experimental and theoretical studies of the second- and third-order NLO properties of a semi-organic compound: 6-Aminoquinolinium iodide monohydrateSingle crystal X-ray diffractionNonlinear opticsMaker fringesSHGTHGAb initio calculationsDFTMP2Local field correctionsESP-derived chargesA new semi-organic compound, 6-aminoquinolinium iodide monohydrate (I), has been synthesized and characterized by single crystal X-ray diffraction, UV–vis absorption and fluorescence spectroscopy and nonlinear optical (NLO) measurements. The second- and third-order NLO responses were investigated with the second- and third-harmonic Maker fringes techniques, carried out on thin films at a fundamental wavelength of 1064 nm. From the molecular structure, the molecular hyperpolarizability tensors were determined with density functional theory and second-order Møller–Plesset perturbation method. The second- and third-order susceptibility tensors of the reported crystal were evaluated using the oriented gas model with the Lorenz–Lorentz and the Wortmann–Bishop local-field corrections. The calculations using the Wortmann–Bishop local-field were able to reproduce the correct order of magnitude of the experimental third-order susceptibilities. The value of χ(3) obtained by summing the effective third-order polarizability calculated for the asymmetric unit surrounded by ESP-derived charges have also the same order of magnitude of the experimental.Elsevier2014-01-15info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10316/27120http://hdl.handle.net/10316/27120https://doi.org/10.1016/j.chemphys.2013.11.001engSILVA, Pedro S. Pereira [et al.] - Experimental and theoretical studies of the second- and third-order NLO properties of a semi-organic compound: 6-Aminoquinolinium iodide monohydrate. "Chemical Physics". ISSN 0301-0104. Vol. 428 (2014) p. 67-740301-0104http://www.sciencedirect.com/science/article/pii/S0301010413004060Silva, Pedro S. PereiraOuazzani, Hasnaa ElPranaitis, MindaugasSilva, Manuela RamosArranja, Cláudia T.Sobral, Abílio J. F. N.Sahraoui, BouchtaPaixão, José A.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:RCAAP2021-10-29T11:42:37Zoai:estudogeral.uc.pt:10316/27120Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:49.833717Repositório 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 |
Experimental and theoretical studies of the second- and third-order NLO properties of a semi-organic compound: 6-Aminoquinolinium iodide monohydrate |
title |
Experimental and theoretical studies of the second- and third-order NLO properties of a semi-organic compound: 6-Aminoquinolinium iodide monohydrate |
spellingShingle |
Experimental and theoretical studies of the second- and third-order NLO properties of a semi-organic compound: 6-Aminoquinolinium iodide monohydrate Silva, Pedro S. Pereira Single crystal X-ray diffraction Nonlinear optics Maker fringes SHG THG Ab initio calculations DFT MP2 Local field corrections ESP-derived charges |
title_short |
Experimental and theoretical studies of the second- and third-order NLO properties of a semi-organic compound: 6-Aminoquinolinium iodide monohydrate |
title_full |
Experimental and theoretical studies of the second- and third-order NLO properties of a semi-organic compound: 6-Aminoquinolinium iodide monohydrate |
title_fullStr |
Experimental and theoretical studies of the second- and third-order NLO properties of a semi-organic compound: 6-Aminoquinolinium iodide monohydrate |
title_full_unstemmed |
Experimental and theoretical studies of the second- and third-order NLO properties of a semi-organic compound: 6-Aminoquinolinium iodide monohydrate |
title_sort |
Experimental and theoretical studies of the second- and third-order NLO properties of a semi-organic compound: 6-Aminoquinolinium iodide monohydrate |
author |
Silva, Pedro S. Pereira |
author_facet |
Silva, Pedro S. Pereira Ouazzani, Hasnaa El Pranaitis, Mindaugas Silva, Manuela Ramos Arranja, Cláudia T. Sobral, Abílio J. F. N. Sahraoui, Bouchta Paixão, José A. |
author_role |
author |
author2 |
Ouazzani, Hasnaa El Pranaitis, Mindaugas Silva, Manuela Ramos Arranja, Cláudia T. Sobral, Abílio J. F. N. Sahraoui, Bouchta Paixão, José A. |
author2_role |
author author author author author author author |
dc.contributor.author.fl_str_mv |
Silva, Pedro S. Pereira Ouazzani, Hasnaa El Pranaitis, Mindaugas Silva, Manuela Ramos Arranja, Cláudia T. Sobral, Abílio J. F. N. Sahraoui, Bouchta Paixão, José A. |
dc.subject.por.fl_str_mv |
Single crystal X-ray diffraction Nonlinear optics Maker fringes SHG THG Ab initio calculations DFT MP2 Local field corrections ESP-derived charges |
topic |
Single crystal X-ray diffraction Nonlinear optics Maker fringes SHG THG Ab initio calculations DFT MP2 Local field corrections ESP-derived charges |
description |
A new semi-organic compound, 6-aminoquinolinium iodide monohydrate (I), has been synthesized and characterized by single crystal X-ray diffraction, UV–vis absorption and fluorescence spectroscopy and nonlinear optical (NLO) measurements. The second- and third-order NLO responses were investigated with the second- and third-harmonic Maker fringes techniques, carried out on thin films at a fundamental wavelength of 1064 nm. From the molecular structure, the molecular hyperpolarizability tensors were determined with density functional theory and second-order Møller–Plesset perturbation method. The second- and third-order susceptibility tensors of the reported crystal were evaluated using the oriented gas model with the Lorenz–Lorentz and the Wortmann–Bishop local-field corrections. The calculations using the Wortmann–Bishop local-field were able to reproduce the correct order of magnitude of the experimental third-order susceptibilities. The value of χ(3) obtained by summing the effective third-order polarizability calculated for the asymmetric unit surrounded by ESP-derived charges have also the same order of magnitude of the experimental. |
publishDate |
2014 |
dc.date.none.fl_str_mv |
2014-01-15 |
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/10316/27120 http://hdl.handle.net/10316/27120 https://doi.org/10.1016/j.chemphys.2013.11.001 |
url |
http://hdl.handle.net/10316/27120 https://doi.org/10.1016/j.chemphys.2013.11.001 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
SILVA, Pedro S. Pereira [et al.] - Experimental and theoretical studies of the second- and third-order NLO properties of a semi-organic compound: 6-Aminoquinolinium iodide monohydrate. "Chemical Physics". ISSN 0301-0104. Vol. 428 (2014) p. 67-74 0301-0104 http://www.sciencedirect.com/science/article/pii/S0301010413004060 |
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) |
repository.name.fl_str_mv |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
repository.mail.fl_str_mv |
|
_version_ |
1799133908822917120 |