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

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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Bibliographic Details
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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http://www.sciencedirect.com/science/article/pii/S1319610312001299

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