Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 1212, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.molstruc.2020.128094
Keywords
2-Acetylpyrrole thiosemicarbazone; Chemosensor; Cu2+; Test strips; DFT; TD-DFT
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Funding
- International Islamic University Malaysia
- Ministry of Higher Education, Malaysia [FRGS19-053-0662]
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A highly sensitive and selective colorimetric test using an organic compound, namely 2-acetylpyrrole thiosemicarbazone (APT), for the efficient recognition of Cu2+ ions in an aqueous medium has been successfully developed. The optimization of APT in acting as a colorimetric chemosensor was studied using UV-vis spectroscopy. The developed chemosensor in DMSO/Tris-HCl, 1:1, v/v, buffer pH 7 did not show any interference from 15 different metal ions. The limit of detection of the probe for Cu2+ was 19.7 mu M. DMSO showed favourable pairing with APT as a medium for APT to act as a chemosensor, as calculated using the COSMO-RS method. Molecular electrostatic potential, Fukui function and time-dependent-DFT (TD-DFT) were successfully performed to characterize and support the experimental data in predicting the interaction that occurs between APT and Cu2+ ions. The NCI-RDG program showed that a non-covalent interaction formed between APT and Cu2+ in acting as a chemosensor. Using naked eye observation, the developed APT test strips also successfully recognized Cu2+ ions in different types of spiked water samples. (C) 2020 Elsevier B.V. All rights reserved.
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