COSMO-RS and DFT studies on development and optimization of quercetin as a chemosensor for Fe3þ recognition in aqueous medium

Quercetin is known as a bioflavonoid compound that has been successfully optimized to be a chemo- sensor probe for Fe3þ recognition. The sensitivity of quercetin towards Fe3þ increased in DMSO:deionized water with a 9:1 ratio at pH 4. There was also no significant interference from other metal ions,...

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Main Authors:	Abdullah, Erna Normaya, Mad Saad, Muhammad Fazli, Ahmad, Mohammad Norazmi, Ku Bulat, Ku Halim
Format:	Article
Language:	English English English
Published:	Elsevier B.V. 2019
Subjects:	QD Chemistry
Online Access:	http://irep.iium.edu.my/70875/ http://irep.iium.edu.my/70875/ http://irep.iium.edu.my/70875/ http://irep.iium.edu.my/70875/1/70875_COSMO-RS%20and%20DFT%20studies%20on%20development.pdf http://irep.iium.edu.my/70875/2/70875_COSMO-RS%20and%20DFT%20studies%20on%20development_SCOPUS.pdf http://irep.iium.edu.my/70875/13/70875_COSMO-RS%20and%20DFT%20studies%20on%20development_wos.pdf

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spelling	iium-708752019-08-02T08:14:51Z http://irep.iium.edu.my/70875/ COSMO-RS and DFT studies on development and optimization of quercetin as a chemosensor for Fe3þ recognition in aqueous medium Abdullah, Erna Normaya Mad Saad, Muhammad Fazli Ahmad, Mohammad Norazmi Ku Bulat, Ku Halim QD Chemistry Quercetin is known as a bioflavonoid compound that has been successfully optimized to be a chemo- sensor probe for Fe3þ recognition. The sensitivity of quercetin towards Fe3þ increased in DMSO:deionized water with a 9:1 ratio at pH 4. There was also no significant interference from other metal ions, such as Kþ, Cr3þ, Agþ, Cd2þ, Mg2þ, Pb2þ, Co2þ, Ni2þ, Zn2þ and Cu2þ in the selectivity optimization. The detection limit of the probe was 20.5 mM. The stoichiometry of 1:1 quercetin:Fe3þ was calculated using the Job plot method. The sigma profile was calculated using COSMO-RS, which showed that quercetin formed stronger hydrogen bonds with the DMSO solvent. Density functional theory (DFT) calculations, such as molecular electrostatic potential (MEP) and the Fukui function, were performed to visualize and clarify the region of interaction between quercetin and Fe3þ. The TD-DFT method was successfully used to investigate the electronic properties of quercetin and quercetineFe3þ and it showed good agreement between experimental and theoretical results. Elsevier B.V. 2019-05-15 Article PeerReviewed application/pdf en http://irep.iium.edu.my/70875/1/70875_COSMO-RS%20and%20DFT%20studies%20on%20development.pdf application/pdf en http://irep.iium.edu.my/70875/2/70875_COSMO-RS%20and%20DFT%20studies%20on%20development_SCOPUS.pdf application/pdf en http://irep.iium.edu.my/70875/13/70875_COSMO-RS%20and%20DFT%20studies%20on%20development_wos.pdf Abdullah, Erna Normaya and Mad Saad, Muhammad Fazli and Ahmad, Mohammad Norazmi and Ku Bulat, Ku Halim (2019) COSMO-RS and DFT studies on development and optimization of quercetin as a chemosensor for Fe3þ recognition in aqueous medium. Journal Of Molecular Structure, 1184. pp. 538-545. ISSN 0022-2860 https://www.sciencedirect.com/science/article/abs/pii/S0022286019302005 10.1016/j.molstruc.2019.02.070
repository_type	Digital Repository
institution_category	Local University
institution	International Islamic University Malaysia
building	IIUM Repository
collection	Online Access
language	English English English
topic	QD Chemistry
spellingShingle	QD Chemistry Abdullah, Erna Normaya Mad Saad, Muhammad Fazli Ahmad, Mohammad Norazmi Ku Bulat, Ku Halim COSMO-RS and DFT studies on development and optimization of quercetin as a chemosensor for Fe3þ recognition in aqueous medium
description	Quercetin is known as a bioflavonoid compound that has been successfully optimized to be a chemo- sensor probe for Fe3þ recognition. The sensitivity of quercetin towards Fe3þ increased in DMSO:deionized water with a 9:1 ratio at pH 4. There was also no significant interference from other metal ions, such as Kþ, Cr3þ, Agþ, Cd2þ, Mg2þ, Pb2þ, Co2þ, Ni2þ, Zn2þ and Cu2þ in the selectivity optimization. The detection limit of the probe was 20.5 mM. The stoichiometry of 1:1 quercetin:Fe3þ was calculated using the Job plot method. The sigma profile was calculated using COSMO-RS, which showed that quercetin formed stronger hydrogen bonds with the DMSO solvent. Density functional theory (DFT) calculations, such as molecular electrostatic potential (MEP) and the Fukui function, were performed to visualize and clarify the region of interaction between quercetin and Fe3þ. The TD-DFT method was successfully used to investigate the electronic properties of quercetin and quercetineFe3þ and it showed good agreement between experimental and theoretical results.
format	Article
author	Abdullah, Erna Normaya Mad Saad, Muhammad Fazli Ahmad, Mohammad Norazmi Ku Bulat, Ku Halim
author_facet	Abdullah, Erna Normaya Mad Saad, Muhammad Fazli Ahmad, Mohammad Norazmi Ku Bulat, Ku Halim
author_sort	Abdullah, Erna Normaya
title	COSMO-RS and DFT studies on development and optimization of quercetin as a chemosensor for Fe3þ recognition in aqueous medium
title_short	COSMO-RS and DFT studies on development and optimization of quercetin as a chemosensor for Fe3þ recognition in aqueous medium
title_full	COSMO-RS and DFT studies on development and optimization of quercetin as a chemosensor for Fe3þ recognition in aqueous medium
title_fullStr	COSMO-RS and DFT studies on development and optimization of quercetin as a chemosensor for Fe3þ recognition in aqueous medium
title_full_unstemmed	COSMO-RS and DFT studies on development and optimization of quercetin as a chemosensor for Fe3þ recognition in aqueous medium
title_sort	cosmo-rs and dft studies on development and optimization of quercetin as a chemosensor for fe3þ recognition in aqueous medium
publisher	Elsevier B.V.
publishDate	2019
url	http://irep.iium.edu.my/70875/ http://irep.iium.edu.my/70875/ http://irep.iium.edu.my/70875/ http://irep.iium.edu.my/70875/1/70875_COSMO-RS%20and%20DFT%20studies%20on%20development.pdf http://irep.iium.edu.my/70875/2/70875_COSMO-RS%20and%20DFT%20studies%20on%20development_SCOPUS.pdf http://irep.iium.edu.my/70875/13/70875_COSMO-RS%20and%20DFT%20studies%20on%20development_wos.pdf
first_indexed	2023-09-18T21:40:36Z
last_indexed	2023-09-18T21:40:36Z
_version_	1777413113949192192

COSMO-RS and DFT studies on development and optimization of quercetin as a chemosensor for Fe3þ recognition in aqueous medium

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