Chemosensor development of cu2+ recognition using 1,5-diphenylcarbazone: 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. Results showed that Dimethyl Sulfoxide (DMSO) in a 9:1 ratio with a co-solvent at a pH 3 was the optimum condition for DPT to act a...

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Main Authors:	Ismail, Nur Hakimah, Yunoh, Ros Shuhada, Ahmad, Mohammad Norazmi, Abdullah, Erna Normaya
Format:	Conference or Workshop Item
Language:	English
Published:	2018
Subjects:	QD Chemistry
Online Access:	http://irep.iium.edu.my/66833/ http://irep.iium.edu.my/66833/ http://irep.iium.edu.my/66833/1/66833_CHEMOSENSOR%20DEVELOPMENT.pdf

id	iium-66833
recordtype	eprints
spelling	iium-668332019-01-25T02:46:29Z http://irep.iium.edu.my/66833/ Chemosensor development of cu2+ recognition using 1,5-diphenylcarbazone: optimization, cosmo-RS and DFT studies Ismail, Nur Hakimah Yunoh, Ros Shuhada Ahmad, Mohammad Norazmi Abdullah, Erna Normaya QD Chemistry The sensitive and selective chemosensor for copper (II) ions (Cu2+) was successfully optimized using the 1,5-diphenylthiocarbazone (DPT) compound. Results showed that Dimethyl Sulfoxide (DMSO) in a 9:1 ratio with a co-solvent at a pH 3 was the optimum condition 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+, Cu2+, Mg2+, Cd2+, Zn2+, K+, Ni2+ and Co2+ . The presence of Cu2+ led to an absorption peak at 658 nm, where the colour changed from cantaloupe to grey-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 a.u. and -2435.71832681 a.u., respectively. Under optimal conditions, a detection limit of 1.47 ppm for the DPT chemosensor for Cu2+ recognition can compete with the atomic absorption spectroscopy (AAS) value of 1.50 ppm. The preliminary results show that DPT was able to provide less expensive, more portable and convenient chemosensor for Cu2+ recognition in aqueous medium, as compared to AAS. 2018-08-19 Conference or Workshop Item NonPeerReviewed application/pdf en http://irep.iium.edu.my/66833/1/66833_CHEMOSENSOR%20DEVELOPMENT.pdf Ismail, Nur Hakimah and Yunoh, Ros Shuhada and Ahmad, Mohammad Norazmi and Abdullah, Erna Normaya (2018) Chemosensor development of cu2+ recognition using 1,5-diphenylcarbazone: optimization, cosmo-RS and DFT studies. In: International Conference of Analytical Sciences (SKAM31), 17th-19th August 2018, Kuantan, Pahang. http://www.iium.edu.my/skam31/
repository_type	Digital Repository
institution_category	Local University
institution	International Islamic University Malaysia
building	IIUM Repository
collection	Online Access
language	English
topic	QD Chemistry
spellingShingle	QD Chemistry Ismail, Nur Hakimah Yunoh, Ros Shuhada Ahmad, Mohammad Norazmi Abdullah, Erna Normaya Chemosensor development of cu2+ recognition using 1,5-diphenylcarbazone: 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. Results showed that Dimethyl Sulfoxide (DMSO) in a 9:1 ratio with a co-solvent at a pH 3 was the optimum condition 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+, Cu2+, Mg2+, Cd2+, Zn2+, K+, Ni2+ and Co2+ . The presence of Cu2+ led to an absorption peak at 658 nm, where the colour changed from cantaloupe to grey-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 a.u. and -2435.71832681 a.u., respectively. Under optimal conditions, a detection limit of 1.47 ppm for the DPT chemosensor for Cu2+ recognition can compete with the atomic absorption spectroscopy (AAS) value of 1.50 ppm. The preliminary results show that DPT was able to provide less expensive, more portable and convenient chemosensor for Cu2+ recognition in aqueous medium, as compared to AAS.
format	Conference or Workshop Item
author	Ismail, Nur Hakimah Yunoh, Ros Shuhada Ahmad, Mohammad Norazmi Abdullah, Erna Normaya
author_facet	Ismail, Nur Hakimah Yunoh, Ros Shuhada Ahmad, Mohammad Norazmi Abdullah, Erna Normaya
author_sort	Ismail, Nur Hakimah
title	Chemosensor development of cu2+ recognition using 1,5-diphenylcarbazone: optimization, cosmo-RS and DFT studies
title_short	Chemosensor development of cu2+ recognition using 1,5-diphenylcarbazone: optimization, cosmo-RS and DFT studies
title_full	Chemosensor development of cu2+ recognition using 1,5-diphenylcarbazone: optimization, cosmo-RS and DFT studies
title_fullStr	Chemosensor development of cu2+ recognition using 1,5-diphenylcarbazone: optimization, cosmo-RS and DFT studies
title_full_unstemmed	Chemosensor development of cu2+ recognition using 1,5-diphenylcarbazone: optimization, cosmo-RS and DFT studies
title_sort	chemosensor development of cu2+ recognition using 1,5-diphenylcarbazone: optimization, cosmo-rs and dft studies
publishDate	2018
url	http://irep.iium.edu.my/66833/ http://irep.iium.edu.my/66833/ http://irep.iium.edu.my/66833/1/66833_CHEMOSENSOR%20DEVELOPMENT.pdf
first_indexed	2023-09-18T21:34:55Z
last_indexed	2023-09-18T21:34:55Z
_version_	1777412756092223488

Chemosensor development of cu2+ recognition using 1,5-diphenylcarbazone: optimization, cosmo-RS and DFT studies

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