Density functional theory investigations of radical scavenging activity of 3′-Methyl-quercetin

The possible eight rotamers of 3′-Methyl-quercetin have been optimized by using density functional theory (DFT) at B3LYP/6-31G∗ level of theory. The molecular structure and molecular properties of the most stable rotamers have been investigated at the same level of theory. We have computed the descr...

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Main Authors:	Abdullah G. Al-Sehemi, Ahmad Irfan, Salha Mana Aljubiri, Kamel Hussein Shaker
Format:	Article
Language:	English
Published:	Elsevier 2016-09-01
Series:	Journal of Saudi Chemical Society
Subjects:	Charge transfer Density functional theory Time dependent density functional theory Bond dissociation enthalpy Adiabatic ionization potential
Online Access:	http://www.sciencedirect.com/science/article/pii/S1319610312001299

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spelling	doaj-8355c700f04743f1b6c14a6376468f772020-11-24T21:05:59ZengElsevierJournal of Saudi Chemical Society1319-61032016-09-0120S1S21S2810.1016/j.jscs.2012.08.004Density functional theory investigations of radical scavenging activity of 3′-Methyl-quercetinAbdullah G. Al-Sehemi0Ahmad Irfan1Salha Mana Aljubiri2Kamel Hussein Shaker3Department of Chemistry, Faculty of Science, King Khalid University, Abha 61413, P.O. Box 9004, Saudi ArabiaDepartment of Chemistry, Faculty of Science, King Khalid University, Abha 61413, P.O. Box 9004, Saudi ArabiaDepartment of Chemistry, Faculty of Science, King Khalid University, Abha 61413, P.O. Box 9004, Saudi ArabiaDepartment of Chemistry, Faculty of Science, King Khalid University, Abha 61413, P.O. Box 9004, Saudi ArabiaThe possible eight rotamers of 3′-Methyl-quercetin have been optimized by using density functional theory (DFT) at B3LYP/6-31G∗ level of theory. The molecular structure and molecular properties of the most stable rotamers have been investigated at the same level of theory. We have computed the descriptors; electronegativity (χ), hardness (η), electrophilicity (ω), softness (S) and electrophilicity index (ωi) by DFT approach. We have shed light on the structure–property relationship. The absorption spectrum has been computed by time dependent density functional theory (TD-DFT) at TD-B3LYP/6-31G∗ level of theory. Radical scavenging activity has been explained on the basis of bond dissociation enthalpy (BDE) and the adiabatic ionization potential (IP). Two mechanisms have been explained for the radical scavenging processes, i.e., hydrogen atom transfer and one-electron transfer.http://www.sciencedirect.com/science/article/pii/S1319610312001299Charge transferDensity functional theoryTime dependent density functional theoryBond dissociation enthalpyAdiabatic ionization potential
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	Abdullah G. Al-Sehemi Ahmad Irfan Salha Mana Aljubiri Kamel Hussein Shaker
spellingShingle	Abdullah G. Al-Sehemi Ahmad Irfan Salha Mana Aljubiri Kamel Hussein Shaker Density functional theory investigations of radical scavenging activity of 3′-Methyl-quercetin Journal of Saudi Chemical Society Charge transfer Density functional theory Time dependent density functional theory Bond dissociation enthalpy Adiabatic ionization potential
author_facet	Abdullah G. Al-Sehemi Ahmad Irfan Salha Mana Aljubiri Kamel Hussein Shaker
author_sort	Abdullah G. Al-Sehemi
title	Density functional theory investigations of radical scavenging activity of 3′-Methyl-quercetin
title_short	Density functional theory investigations of radical scavenging activity of 3′-Methyl-quercetin
title_full	Density functional theory investigations of radical scavenging activity of 3′-Methyl-quercetin
title_fullStr	Density functional theory investigations of radical scavenging activity of 3′-Methyl-quercetin
title_full_unstemmed	Density functional theory investigations of radical scavenging activity of 3′-Methyl-quercetin
title_sort	density functional theory investigations of radical scavenging activity of 3′-methyl-quercetin
publisher	Elsevier
series	Journal of Saudi Chemical Society
issn	1319-6103
publishDate	2016-09-01
description	The possible eight rotamers of 3′-Methyl-quercetin have been optimized by using density functional theory (DFT) at B3LYP/6-31G∗ level of theory. The molecular structure and molecular properties of the most stable rotamers have been investigated at the same level of theory. We have computed the descriptors; electronegativity (χ), hardness (η), electrophilicity (ω), softness (S) and electrophilicity index (ωi) by DFT approach. We have shed light on the structure–property relationship. The absorption spectrum has been computed by time dependent density functional theory (TD-DFT) at TD-B3LYP/6-31G∗ level of theory. Radical scavenging activity has been explained on the basis of bond dissociation enthalpy (BDE) and the adiabatic ionization potential (IP). Two mechanisms have been explained for the radical scavenging processes, i.e., hydrogen atom transfer and one-electron transfer.
topic	Charge transfer Density functional theory Time dependent density functional theory Bond dissociation enthalpy Adiabatic ionization potential
url	http://www.sciencedirect.com/science/article/pii/S1319610312001299
work_keys_str_mv	AT abdullahgalsehemi densityfunctionaltheoryinvestigationsofradicalscavengingactivityof3methylquercetin AT ahmadirfan densityfunctionaltheoryinvestigationsofradicalscavengingactivityof3methylquercetin AT salhamanaaljubiri densityfunctionaltheoryinvestigationsofradicalscavengingactivityof3methylquercetin AT kamelhusseinshaker densityfunctionaltheoryinvestigationsofradicalscavengingactivityof3methylquercetin
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Density functional theory investigations of radical scavenging activity of 3′-Methyl-quercetin

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