Modeling of alkynes: synthesis and theoretical properties

Detalhes bibliográficos
Autor(a) principal: ROSSETO, Renato
Data de Publicação: 2003
Outros Autores: TORRES, José Celso, DEL NERO, Jordan
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFPA
Texto Completo: http://repositorio.ufpa.br/jspui/handle/2011/4293
Resumo: In this paper we present the synthesis and simulation of alkynes derivatives. Semiempirical calculations were carried out for the ground and first excited states, including the spectroscopic properties of the absorption and emission (fluorescence and phosphorescence) spectra by INDO/S-CI and DNdM-INDO/S-CI methods with geometries fully optimized by PM3/CI. The fact that the theoretical spectra are in accord with the experimental absorption spectra gives us a new possible approach on how structure modifications could affect the non-linear optical properties of alkynes.
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spelling 2013-09-27T14:42:43Z2013-09-27T14:42:43Z2003-06ROSSETO, Renato; TORRES, José Celso; DEL NERO, Jordan. Modeling of alkynes: synthesis and theoretical properties. Materials Research, São Carlos, v. 6, n. 3, p. 341-346, abr./jun. 2003. Disponível em: <http://www.scielo.br/pdf/mr/v6n3/a07v6n3.pdf>. Acesso em: 27 set. 2013. <http://dx.doi.org/10.1590/S1516-14392003000300007>.1516-14391980-5373http://repositorio.ufpa.br/jspui/handle/2011/4293In this paper we present the synthesis and simulation of alkynes derivatives. Semiempirical calculations were carried out for the ground and first excited states, including the spectroscopic properties of the absorption and emission (fluorescence and phosphorescence) spectra by INDO/S-CI and DNdM-INDO/S-CI methods with geometries fully optimized by PM3/CI. The fact that the theoretical spectra are in accord with the experimental absorption spectra gives us a new possible approach on how structure modifications could affect the non-linear optical properties of alkynes.engAlquinosEspectro de absorçãoProcesso físico-químicoFluorescênciaFosforescênciaModeling of alkynes: synthesis and theoretical propertiesinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleROSSETO, RenatoTORRES, José CelsoDEL NERO, Jordaninfo:eu-repo/semantics/openAccessreponame:Repositório Institucional da UFPAinstname:Universidade Federal do Pará (UFPA)instacron:UFPAORIGINALArtigo_ModelingAlkynes.pdfArtigo_ModelingAlkynes.pdfapplication/pdf652646http://repositorio.ufpa.br/oai/bitstream/2011/4293/1/Artigo_ModelingAlkynes.pdf0df02833720aea5f0689ff7d16608fe5MD51CC-LICENSElicense_urllicense_urltext/plain; charset=utf-852http://repositorio.ufpa.br/oai/bitstream/2011/4293/2/license_url3d480ae6c91e310daba2020f8787d6f9MD52license_textlicense_texttext/html; charset=utf-80http://repositorio.ufpa.br/oai/bitstream/2011/4293/3/license_textd41d8cd98f00b204e9800998ecf8427eMD53license_rdflicense_rdfapplication/rdf+xml; charset=utf-823898http://repositorio.ufpa.br/oai/bitstream/2011/4293/4/license_rdfe363e809996cf46ada20da1accfcd9c7MD54LICENSElicense.txtlicense.txttext/plain; charset=utf-81774http://repositorio.ufpa.br/oai/bitstream/2011/4293/5/license.txtf0aa1a71c97d9c3e771021efac6d65e7MD55TEXTArtigo_ModelingAlkynes.pdf.txtArtigo_ModelingAlkynes.pdf.txtExtracted texttext/plain17132http://repositorio.ufpa.br/oai/bitstream/2011/4293/6/Artigo_ModelingAlkynes.pdf.txta0e6a769915e1a5284e739d57803561aMD562011/42932018-01-22 15:25:26.254oai:repositorio.ufpa.br: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Repositório InstitucionalPUBhttp://repositorio.ufpa.br/oai/requestriufpabc@ufpa.bropendoar:21232018-01-22T18:25:26Repositório Institucional da UFPA - Universidade Federal do Pará (UFPA)false
dc.title.pt_BR.fl_str_mv Modeling of alkynes: synthesis and theoretical properties
title Modeling of alkynes: synthesis and theoretical properties
spellingShingle Modeling of alkynes: synthesis and theoretical properties
ROSSETO, Renato
Alquinos
Espectro de absorção
Processo físico-químico
Fluorescência
Fosforescência
title_short Modeling of alkynes: synthesis and theoretical properties
title_full Modeling of alkynes: synthesis and theoretical properties
title_fullStr Modeling of alkynes: synthesis and theoretical properties
title_full_unstemmed Modeling of alkynes: synthesis and theoretical properties
title_sort Modeling of alkynes: synthesis and theoretical properties
author ROSSETO, Renato
author_facet ROSSETO, Renato
TORRES, José Celso
DEL NERO, Jordan
author_role author
author2 TORRES, José Celso
DEL NERO, Jordan
author2_role author
author
dc.contributor.author.fl_str_mv ROSSETO, Renato
TORRES, José Celso
DEL NERO, Jordan
dc.subject.por.fl_str_mv Alquinos
Espectro de absorção
Processo físico-químico
Fluorescência
Fosforescência
topic Alquinos
Espectro de absorção
Processo físico-químico
Fluorescência
Fosforescência
description In this paper we present the synthesis and simulation of alkynes derivatives. Semiempirical calculations were carried out for the ground and first excited states, including the spectroscopic properties of the absorption and emission (fluorescence and phosphorescence) spectra by INDO/S-CI and DNdM-INDO/S-CI methods with geometries fully optimized by PM3/CI. The fact that the theoretical spectra are in accord with the experimental absorption spectra gives us a new possible approach on how structure modifications could affect the non-linear optical properties of alkynes.
publishDate 2003
dc.date.issued.fl_str_mv 2003-06
dc.date.accessioned.fl_str_mv 2013-09-27T14:42:43Z
dc.date.available.fl_str_mv 2013-09-27T14:42:43Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
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status_str publishedVersion
dc.identifier.citation.fl_str_mv ROSSETO, Renato; TORRES, José Celso; DEL NERO, Jordan. Modeling of alkynes: synthesis and theoretical properties. Materials Research, São Carlos, v. 6, n. 3, p. 341-346, abr./jun. 2003. Disponível em: <http://www.scielo.br/pdf/mr/v6n3/a07v6n3.pdf>. Acesso em: 27 set. 2013. <http://dx.doi.org/10.1590/S1516-14392003000300007>.
dc.identifier.uri.fl_str_mv http://repositorio.ufpa.br/jspui/handle/2011/4293
dc.identifier.issn.none.fl_str_mv 1516-1439
1980-5373
identifier_str_mv ROSSETO, Renato; TORRES, José Celso; DEL NERO, Jordan. Modeling of alkynes: synthesis and theoretical properties. Materials Research, São Carlos, v. 6, n. 3, p. 341-346, abr./jun. 2003. Disponível em: <http://www.scielo.br/pdf/mr/v6n3/a07v6n3.pdf>. Acesso em: 27 set. 2013. <http://dx.doi.org/10.1590/S1516-14392003000300007>.
1516-1439
1980-5373
url http://repositorio.ufpa.br/jspui/handle/2011/4293
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