Theoretical spectroscopic study of the conjugate microcystin-LR-europium cryptate

Detalhes bibliográficos
Autor(a) principal: Santos,Júlio G.
Data de Publicação: 2013
Outros Autores: Dutra,José Diogo L., Alves Junior,Severino, Sá,Gilberto F. de, Costa Junior,Nivan B. da, Freire,Ricardo O.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Journal of the Brazilian Chemical Society (Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532013000200009
Resumo: In this work, theoretical tools were used to study spectroscopic properties of the conjugate microcystin-LR-europium cryptate. The Sparkle/AM1 model was applied to predict the geometry of the system and the INDO/S-CIS model was used to calculate the excited state energies. Based on the Judd-Ofelt theory, the intensity parameters were predicted and a theoretical model based on the theory of the 4f-4f transitions was applied to calculate energy transfer and backtransfer rates, radiative and non-radiative decay rates, quantum efficiency and quantum yield. A detailed study of the luminescent properties of the conjugate Microcystin-LR-europium cryptate was carried out. The results show that the theoretical quantum yield of luminescence of 23% is in good agreement with the experimental value published. This fact suggests that this theoretical protocol can be used to design new systems in order to improve their luminescence properties. The results suggest that this luminescent system may be a good conjugate for using in assay ELISA for detection by luminescence of the Microcystin-LR in water.
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spelling Theoretical spectroscopic study of the conjugate microcystin-LR-europium cryptatetheoretical predictionluminescenceSparkle Model keywordsupramolecular compoundsIn this work, theoretical tools were used to study spectroscopic properties of the conjugate microcystin-LR-europium cryptate. The Sparkle/AM1 model was applied to predict the geometry of the system and the INDO/S-CIS model was used to calculate the excited state energies. Based on the Judd-Ofelt theory, the intensity parameters were predicted and a theoretical model based on the theory of the 4f-4f transitions was applied to calculate energy transfer and backtransfer rates, radiative and non-radiative decay rates, quantum efficiency and quantum yield. A detailed study of the luminescent properties of the conjugate Microcystin-LR-europium cryptate was carried out. The results show that the theoretical quantum yield of luminescence of 23% is in good agreement with the experimental value published. This fact suggests that this theoretical protocol can be used to design new systems in order to improve their luminescence properties. The results suggest that this luminescent system may be a good conjugate for using in assay ELISA for detection by luminescence of the Microcystin-LR in water.Sociedade Brasileira de Química2013-02-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532013000200009Journal of the Brazilian Chemical Society v.24 n.2 2013reponame:Journal of the Brazilian Chemical Society (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.5935/0103-5053.20130030info:eu-repo/semantics/openAccessSantos,Júlio G.Dutra,José Diogo L.Alves Junior,SeverinoSá,Gilberto F. deCosta Junior,Nivan B. daFreire,Ricardo O.eng2013-05-20T00:00:00Zoai:scielo:S0103-50532013000200009Revistahttp://jbcs.sbq.org.brONGhttps://old.scielo.br/oai/scielo-oai.php||office@jbcs.sbq.org.br1678-47900103-5053opendoar:2013-05-20T00:00Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv Theoretical spectroscopic study of the conjugate microcystin-LR-europium cryptate
title Theoretical spectroscopic study of the conjugate microcystin-LR-europium cryptate
spellingShingle Theoretical spectroscopic study of the conjugate microcystin-LR-europium cryptate
Santos,Júlio G.
theoretical prediction
luminescence
Sparkle Model keyword
supramolecular compounds
title_short Theoretical spectroscopic study of the conjugate microcystin-LR-europium cryptate
title_full Theoretical spectroscopic study of the conjugate microcystin-LR-europium cryptate
title_fullStr Theoretical spectroscopic study of the conjugate microcystin-LR-europium cryptate
title_full_unstemmed Theoretical spectroscopic study of the conjugate microcystin-LR-europium cryptate
title_sort Theoretical spectroscopic study of the conjugate microcystin-LR-europium cryptate
author Santos,Júlio G.
author_facet Santos,Júlio G.
Dutra,José Diogo L.
Alves Junior,Severino
Sá,Gilberto F. de
Costa Junior,Nivan B. da
Freire,Ricardo O.
author_role author
author2 Dutra,José Diogo L.
Alves Junior,Severino
Sá,Gilberto F. de
Costa Junior,Nivan B. da
Freire,Ricardo O.
author2_role author
author
author
author
author
dc.contributor.author.fl_str_mv Santos,Júlio G.
Dutra,José Diogo L.
Alves Junior,Severino
Sá,Gilberto F. de
Costa Junior,Nivan B. da
Freire,Ricardo O.
dc.subject.por.fl_str_mv theoretical prediction
luminescence
Sparkle Model keyword
supramolecular compounds
topic theoretical prediction
luminescence
Sparkle Model keyword
supramolecular compounds
description In this work, theoretical tools were used to study spectroscopic properties of the conjugate microcystin-LR-europium cryptate. The Sparkle/AM1 model was applied to predict the geometry of the system and the INDO/S-CIS model was used to calculate the excited state energies. Based on the Judd-Ofelt theory, the intensity parameters were predicted and a theoretical model based on the theory of the 4f-4f transitions was applied to calculate energy transfer and backtransfer rates, radiative and non-radiative decay rates, quantum efficiency and quantum yield. A detailed study of the luminescent properties of the conjugate Microcystin-LR-europium cryptate was carried out. The results show that the theoretical quantum yield of luminescence of 23% is in good agreement with the experimental value published. This fact suggests that this theoretical protocol can be used to design new systems in order to improve their luminescence properties. The results suggest that this luminescent system may be a good conjugate for using in assay ELISA for detection by luminescence of the Microcystin-LR in water.
publishDate 2013
dc.date.none.fl_str_mv 2013-02-01
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532013000200009
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532013000200009
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.5935/0103-5053.20130030
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv text/html
dc.publisher.none.fl_str_mv Sociedade Brasileira de Química
publisher.none.fl_str_mv Sociedade Brasileira de Química
dc.source.none.fl_str_mv Journal of the Brazilian Chemical Society v.24 n.2 2013
reponame:Journal of the Brazilian Chemical Society (Online)
instname:Sociedade Brasileira de Química (SBQ)
instacron:SBQ
instname_str Sociedade Brasileira de Química (SBQ)
instacron_str SBQ
institution SBQ
reponame_str Journal of the Brazilian Chemical Society (Online)
collection Journal of the Brazilian Chemical Society (Online)
repository.name.fl_str_mv Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)
repository.mail.fl_str_mv ||office@jbcs.sbq.org.br
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