Theoretical spectroscopic study of the conjugate microcystin-LR-europium cryptate
Autor(a) principal: | |
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Data de Publicação: | 2013 |
Outros Autores: | , , , , |
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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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 |
_version_ |
1750318174465687552 |