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DFT/TD-DFT study on development and optimization of 1- anilino-3- phenyliminourea as a colorimetric chemosensor for Hg2+ recognition in aqueous medium

Abdullah, Erna Normaya and Ahmad Hamdan, Mohamad Faiqwan and Ahmad, Mohammad Norazmi and Abdul Aziz, Yang Farina and Ku Bulat, Ku Halim (2020) DFT/TD-DFT study on development and optimization of 1- anilino-3- phenyliminourea as a colorimetric chemosensor for Hg2+ recognition in aqueous medium. Journal of Molecular Structure, 1206. pp. 1-7. ISSN 0022-2860 E-ISSN 1872-8014

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Abstract

Mercury is a toxic metal that can be found everywhere - it is used in many products of our daily life and mercury contamination usually cannot be detected by any of the five human senses. Continuous exposure to mercury has severe implications neurologically, gastrointestinally and with respect to renal organ systems. This study was conducted to develop a portable and easy-to-use chemosensor with 1- anilino- 3-phenyliminourea (AP) for detecting Hg2+ ions in aqueous system. The sensitivity of AP in acting as a chemosensor was optimized based on solvent/co-solvent ratio and pH. The result showed that AP has a highly sensitivity against Hg2+ in DMSO/citrate buffer (8/2, v/v, pH = 4.0). The LOD of AP against Hg2+ ions was calculated at 69.02 mM. The stoichiometric ratio of AP-Hg2+ was 1:1 as determined by the Job’s plot analysis. COSMO-RS results show that DMSO and AP formed stronger hydrogen bonds due to the peaks of both appearing at greater positive and negative sigma profile values in the H-bond acceptor and H-bond donor regions, respectively. Molecular electrostatic potential, Fukui function and electronic transition were successfully performed using the DFT method to characterize and support the experimental data in predicting the interaction that occurs between AP and Hg2+ ions. The calculated HOMO-LUMO energy gaps of AP and Ap-Hg2+ were 3.72 eV and 1.95 eV, respectively. The result aligned with the UV-vis analysis where a redshift occurred after formation of the complex. Using naked eye observation, the developed test strip using the AP chemosensor also demonstrated a colour change in recognizing Hg2+ ions in aqueous media.

Item Type: Article (Journal)
Additional Information: 7149/78433
Uncontrolled Keywords: Chemosensor, DFT/TD-DFT, 1-anilino-3-phenyliminourea, Hg2+, non covalent interaction
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: 24 Feb 2020 14:10
Last Modified: 21 Apr 2020 17:09
URI: http://irep.iium.edu.my/id/eprint/78433

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