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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/70875/1/70875_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
http://irep.iium.edu.my/70875/
https://www.sciencedirect.com/science/article/abs/pii/S0022286019302005
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spelling my.iium.irep.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
institution Universiti Islam Antarabangsa Malaysia
building IIUM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider International Islamic University Malaysia
content_source IIUM Repository (IREP)
url_provider http://irep.iium.edu.my/
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/70875/1/70875_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
http://irep.iium.edu.my/70875/
https://www.sciencedirect.com/science/article/abs/pii/S0022286019302005
_version_ 1643619947039948800
score 13.211869

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