Chemosensor Development of Cu2+ Recognition Using 1,5-Diphenylthiocarbazone: Optimization, COSMO-RS and DFT Studies
Autor(a) principal: | |
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Data de Publicação: | 2019 |
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=S0103-50532019000901850 |
Resumo: | The sensitive and selective chemosensor for copper(II) ions (Cu2+) was successfully optimized using the 1,5-diphenylthiocarbazone (DPT) compound. The result showed that dimethyl sulfoxide (DMSO) in a 9:1 (DMSO:water) ratio at a pH of 3 was the optimum medium for DPT to act as chemosensor of Cu2+ recognition. The DPT chemosensor did not encounter any interference from other metal ions, including Fe3+, Ag+, Cr3+, Pb2+, Mg2+, Cd2+, Zn2+, K+, Ni2+ and Co2+. The presence of Cu2+ led to an absorption peak at 658 nm, where the color changed from cantaloupe to gray-green color indicating the interaction by the formation of the DPT-Cu complex in 2:1 stoichiometry. The theoretical s-profile calculation using conductor-like screening model for real solvents (COSMO-RS) showed the compatibility of DPT with the DMSO solvent through hydrogen bonding. In the density functional theory (DFT) calculations, the formation energy of DPT and DPT-Cu were -1113.79645660 and -2435.71832681 a.u. , respectively. Under optimal conditions, a detection limit of 6.08 µM for the DPT chemosensor for Cu2+ recognition can compete with the flame atomic absorption spectroscopy (FAAS) value of 6.21 µM. Finally, DPT was able to provide less expensive, more portable and convenient chemosensor for Cu2+ recognition in environmental water samples. |
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Chemosensor Development of Cu2+ Recognition Using 1,5-Diphenylthiocarbazone: Optimization, COSMO-RS and DFT StudieschemosensorcolorimetricCOSMO-RSDFTtest stripThe sensitive and selective chemosensor for copper(II) ions (Cu2+) was successfully optimized using the 1,5-diphenylthiocarbazone (DPT) compound. The result showed that dimethyl sulfoxide (DMSO) in a 9:1 (DMSO:water) ratio at a pH of 3 was the optimum medium for DPT to act as chemosensor of Cu2+ recognition. The DPT chemosensor did not encounter any interference from other metal ions, including Fe3+, Ag+, Cr3+, Pb2+, Mg2+, Cd2+, Zn2+, K+, Ni2+ and Co2+. The presence of Cu2+ led to an absorption peak at 658 nm, where the color changed from cantaloupe to gray-green color indicating the interaction by the formation of the DPT-Cu complex in 2:1 stoichiometry. The theoretical s-profile calculation using conductor-like screening model for real solvents (COSMO-RS) showed the compatibility of DPT with the DMSO solvent through hydrogen bonding. In the density functional theory (DFT) calculations, the formation energy of DPT and DPT-Cu were -1113.79645660 and -2435.71832681 a.u. , respectively. Under optimal conditions, a detection limit of 6.08 µM for the DPT chemosensor for Cu2+ recognition can compete with the flame atomic absorption spectroscopy (FAAS) value of 6.21 µM. Finally, DPT was able to provide less expensive, more portable and convenient chemosensor for Cu2+ recognition in environmental water samples.Sociedade Brasileira de Química2019-09-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532019000901850Journal of the Brazilian Chemical Society v.30 n.9 2019reponame:Journal of the Brazilian Chemical Society (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.21577/0103-5053.20190095info:eu-repo/semantics/openAccessNormaya,ErnaSyuhada,RosIsmail,HakimahAhmad,Mohammad N.Yarmo,Mohd A.Bulat,Ku H. K.eng2019-09-11T00:00:00Zoai:scielo:S0103-50532019000901850Revistahttp://jbcs.sbq.org.brONGhttps://old.scielo.br/oai/scielo-oai.php||office@jbcs.sbq.org.br1678-47900103-5053opendoar:2019-09-11T00:00Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)false |
dc.title.none.fl_str_mv |
Chemosensor Development of Cu2+ Recognition Using 1,5-Diphenylthiocarbazone: Optimization, COSMO-RS and DFT Studies |
title |
Chemosensor Development of Cu2+ Recognition Using 1,5-Diphenylthiocarbazone: Optimization, COSMO-RS and DFT Studies |
spellingShingle |
Chemosensor Development of Cu2+ Recognition Using 1,5-Diphenylthiocarbazone: Optimization, COSMO-RS and DFT Studies Normaya,Erna chemosensor colorimetric COSMO-RS DFT test strip |
title_short |
Chemosensor Development of Cu2+ Recognition Using 1,5-Diphenylthiocarbazone: Optimization, COSMO-RS and DFT Studies |
title_full |
Chemosensor Development of Cu2+ Recognition Using 1,5-Diphenylthiocarbazone: Optimization, COSMO-RS and DFT Studies |
title_fullStr |
Chemosensor Development of Cu2+ Recognition Using 1,5-Diphenylthiocarbazone: Optimization, COSMO-RS and DFT Studies |
title_full_unstemmed |
Chemosensor Development of Cu2+ Recognition Using 1,5-Diphenylthiocarbazone: Optimization, COSMO-RS and DFT Studies |
title_sort |
Chemosensor Development of Cu2+ Recognition Using 1,5-Diphenylthiocarbazone: Optimization, COSMO-RS and DFT Studies |
author |
Normaya,Erna |
author_facet |
Normaya,Erna Syuhada,Ros Ismail,Hakimah Ahmad,Mohammad N. Yarmo,Mohd A. Bulat,Ku H. K. |
author_role |
author |
author2 |
Syuhada,Ros Ismail,Hakimah Ahmad,Mohammad N. Yarmo,Mohd A. Bulat,Ku H. K. |
author2_role |
author author author author author |
dc.contributor.author.fl_str_mv |
Normaya,Erna Syuhada,Ros Ismail,Hakimah Ahmad,Mohammad N. Yarmo,Mohd A. Bulat,Ku H. K. |
dc.subject.por.fl_str_mv |
chemosensor colorimetric COSMO-RS DFT test strip |
topic |
chemosensor colorimetric COSMO-RS DFT test strip |
description |
The sensitive and selective chemosensor for copper(II) ions (Cu2+) was successfully optimized using the 1,5-diphenylthiocarbazone (DPT) compound. The result showed that dimethyl sulfoxide (DMSO) in a 9:1 (DMSO:water) ratio at a pH of 3 was the optimum medium for DPT to act as chemosensor of Cu2+ recognition. The DPT chemosensor did not encounter any interference from other metal ions, including Fe3+, Ag+, Cr3+, Pb2+, Mg2+, Cd2+, Zn2+, K+, Ni2+ and Co2+. The presence of Cu2+ led to an absorption peak at 658 nm, where the color changed from cantaloupe to gray-green color indicating the interaction by the formation of the DPT-Cu complex in 2:1 stoichiometry. The theoretical s-profile calculation using conductor-like screening model for real solvents (COSMO-RS) showed the compatibility of DPT with the DMSO solvent through hydrogen bonding. In the density functional theory (DFT) calculations, the formation energy of DPT and DPT-Cu were -1113.79645660 and -2435.71832681 a.u. , respectively. Under optimal conditions, a detection limit of 6.08 µM for the DPT chemosensor for Cu2+ recognition can compete with the flame atomic absorption spectroscopy (FAAS) value of 6.21 µM. Finally, DPT was able to provide less expensive, more portable and convenient chemosensor for Cu2+ recognition in environmental water samples. |
publishDate |
2019 |
dc.date.none.fl_str_mv |
2019-09-01 |
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=S0103-50532019000901850 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532019000901850 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.21577/0103-5053.20190095 |
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.30 n.9 2019 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_ |
1750318182130778112 |