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

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. pp. 1-10. ISSN 0103-5053 E-ISSN 1678-4790 (In Press)

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Abstract

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.

Item Type: Article (Journal)
Additional Information: 7149/72206
Uncontrolled Keywords: chemosensor, colorimetric, COSMO-RS, DFT, test strip
Subjects: Q Science > QD Chemistry
Kulliyyahs/Centres/Divisions/Institutes (Can select more than one option. Press CONTROL button): Kulliyyah of Science
Kulliyyah of Science > Department of Chemistry
Depositing User: Dr Erna Normaya Abdullah
Date Deposited: 16 May 2019 11:54
Last Modified: 15 Jul 2019 11:55
URI: http://irep.iium.edu.my/id/eprint/72206

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