Chemosensor development of Cu2+ recognition using 1,5-diphenylthiocarbazone: optimization, COSMO-RS and DFT studies

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+ rec...

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Main Authors:	Abdullah, Erna Normaya, Yunoh, Ros Syuhada, Ismail, Hakimah, Ahmad, Mohammad Norazmi, Yarmo, Mohd Ambar, Ku Bulat, Ku Halim
Format:	Article
Language:	English English
Published:	Brazilian Chemical Society 2019
Subjects:	QD Chemistry
Online Access:	http://irep.iium.edu.my/72206/ http://irep.iium.edu.my/72206/ http://irep.iium.edu.my/72206/ http://irep.iium.edu.my/72206/1/10.1016%40j.apsusc.2019.01.149.pdf http://irep.iium.edu.my/72206/7/72206_Chemosensor%20development%20of%20Cu2%2B%20recognition%20using_Scopus.pdf

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spelling	iium-722062020-02-26T02:53:57Z http://irep.iium.edu.my/72206/ Chemosensor development of Cu2+ recognition using 1,5-diphenylthiocarbazone: optimization, COSMO-RS and DFT studies Abdullah, Erna Normaya Yunoh, Ros Syuhada Ismail, Hakimah Ahmad, Mohammad Norazmi Yarmo, Mohd Ambar Ku Bulat, Ku Halim QD Chemistry 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 σ-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. Brazilian Chemical Society 2019 Article PeerReviewed application/pdf en http://irep.iium.edu.my/72206/1/10.1016%40j.apsusc.2019.01.149.pdf application/pdf en http://irep.iium.edu.my/72206/7/72206_Chemosensor%20development%20of%20Cu2%2B%20recognition%20using_Scopus.pdf Abdullah, Erna Normaya and Yunoh, Ros Syuhada and Ismail, Hakimah and Ahmad, Mohammad Norazmi and Yarmo, Mohd Ambar and Ku Bulat, Ku Halim (2019) Chemosensor development of Cu2+ recognition using 1,5-diphenylthiocarbazone: optimization, COSMO-RS and DFT studies. Journal of The Brazilian Chemical Society, 30 (9). pp. 1850-1859. ISSN 0103-5053 E-ISSN 1678-4790 http://jbcs.sbq.org.br/imagebank/pdf/2018-0525AR.pdf 10.21577/0103-5053.20190095
repository_type	Digital Repository
institution_category	Local University
institution	International Islamic University Malaysia
building	IIUM Repository
collection	Online Access
language	English English
topic	QD Chemistry
spellingShingle	QD Chemistry Abdullah, Erna Normaya Yunoh, Ros Syuhada Ismail, Hakimah Ahmad, Mohammad Norazmi Yarmo, Mohd Ambar Ku Bulat, Ku Halim Chemosensor development of Cu2+ recognition using 1,5-diphenylthiocarbazone: optimization, COSMO-RS and DFT studies
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 σ-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.
format	Article
author	Abdullah, Erna Normaya Yunoh, Ros Syuhada Ismail, Hakimah Ahmad, Mohammad Norazmi Yarmo, Mohd Ambar Ku Bulat, Ku Halim
author_facet	Abdullah, Erna Normaya Yunoh, Ros Syuhada Ismail, Hakimah Ahmad, Mohammad Norazmi Yarmo, Mohd Ambar Ku Bulat, Ku Halim
author_sort	Abdullah, Erna Normaya
title	Chemosensor development of Cu2+ recognition using 1,5-diphenylthiocarbazone: optimization, COSMO-RS and DFT studies
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
publisher	Brazilian Chemical Society
publishDate	2019
url	http://irep.iium.edu.my/72206/ http://irep.iium.edu.my/72206/ http://irep.iium.edu.my/72206/ http://irep.iium.edu.my/72206/1/10.1016%40j.apsusc.2019.01.149.pdf http://irep.iium.edu.my/72206/7/72206_Chemosensor%20development%20of%20Cu2%2B%20recognition%20using_Scopus.pdf
first_indexed	2023-09-18T21:42:21Z
last_indexed	2023-09-18T21:42:21Z
_version_	1777413224620097536

Chemosensor development of Cu2+ recognition using 1,5-diphenylthiocarbazone: optimization, COSMO-RS and DFT studies

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