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

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 re...

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Main Authors:	Abdullah, Erna Normaya, Ahmad Hamdan, Mohamad Faiqwan, Ahmad, Mohammad Norazmi, Abdul Aziz, Yang Farina, Ku Bulat, Ku Halim
Format:	Article
Language:	English English
Published:	Elsevier B.V. 2020
Subjects:	QD Chemistry
Online Access:	http://irep.iium.edu.my/78433/ http://irep.iium.edu.my/78433/ http://irep.iium.edu.my/78433/ http://irep.iium.edu.my/78433/6/Scopus%20-%20dft_td-dft.pdf http://irep.iium.edu.my/78433/12/JOURNAL%20MOLECULAR%20STRUCTURE%202020.pdf

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recordtype	eprints
spelling	iium-784332020-02-24T06:10:59Z http://irep.iium.edu.my/78433/ 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 Ahmad Hamdan, Mohamad Faiqwan Ahmad, Mohammad Norazmi Abdul Aziz, Yang Farina Ku Bulat, Ku Halim QD Chemistry 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. Elsevier B.V. 2020-04-15 Article PeerReviewed application/pdf en http://irep.iium.edu.my/78433/6/Scopus%20-%20dft_td-dft.pdf application/pdf en http://irep.iium.edu.my/78433/12/JOURNAL%20MOLECULAR%20STRUCTURE%202020.pdf 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 00222860 https://www.sciencedirect.com/science/article/abs/pii/S0022286020300223 https://doi.org/10.1016/j.molstruc.2020.127699
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 Ahmad Hamdan, Mohamad Faiqwan Ahmad, Mohammad Norazmi Abdul Aziz, Yang Farina Ku Bulat, Ku Halim DFT/TD-DFT study on development and optimization of 1- anilino-3- phenyliminourea as a colorimetric chemosensor for Hg2+ recognition in aqueous medium
description	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.
format	Article
author	Abdullah, Erna Normaya Ahmad Hamdan, Mohamad Faiqwan Ahmad, Mohammad Norazmi Abdul Aziz, Yang Farina Ku Bulat, Ku Halim
author_facet	Abdullah, Erna Normaya Ahmad Hamdan, Mohamad Faiqwan Ahmad, Mohammad Norazmi Abdul Aziz, Yang Farina Ku Bulat, Ku Halim
author_sort	Abdullah, Erna Normaya
title	DFT/TD-DFT study on development and optimization of 1- anilino-3- phenyliminourea as a colorimetric chemosensor for Hg2+ recognition in aqueous medium
title_short	DFT/TD-DFT study on development and optimization of 1- anilino-3- phenyliminourea as a colorimetric chemosensor for Hg2+ recognition in aqueous medium
title_full	DFT/TD-DFT study on development and optimization of 1- anilino-3- phenyliminourea as a colorimetric chemosensor for Hg2+ recognition in aqueous medium
title_fullStr	DFT/TD-DFT study on development and optimization of 1- anilino-3- phenyliminourea as a colorimetric chemosensor for Hg2+ recognition in aqueous medium
title_full_unstemmed	DFT/TD-DFT study on development and optimization of 1- anilino-3- phenyliminourea as a colorimetric chemosensor for Hg2+ recognition in aqueous medium
title_sort	dft/td-dft study on development and optimization of 1- anilino-3- phenyliminourea as a colorimetric chemosensor for hg2+ recognition in aqueous medium
publisher	Elsevier B.V.
publishDate	2020
url	http://irep.iium.edu.my/78433/ http://irep.iium.edu.my/78433/ http://irep.iium.edu.my/78433/ http://irep.iium.edu.my/78433/6/Scopus%20-%20dft_td-dft.pdf http://irep.iium.edu.my/78433/12/JOURNAL%20MOLECULAR%20STRUCTURE%202020.pdf
first_indexed	2023-09-18T21:50:31Z
last_indexed	2023-09-18T21:50:31Z
_version_	1777413737959915520

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

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