Radical scavenging activity of some natural tropolones by density functional theory

Radical scavenging activity of some natural tropolones by density functional theory

The ground state neutral geometries of some natural tropolones, i.e. stipitatonic acid (AF1), stipitalide (AF2), stipitaldehydic acid (AF3) and methyl stipitate (AF4) have been optimized by using Density Functional Theory (DFT) at B3LYP/6-31G*, B3LYP/6-31G**, B3LYP/6-31+G* and B3LYP/6-31+G** levels...

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Bibliographic Details
Main Authors: A. G. Al-Sehemi, A. Irfan, A. al Fahad, M. Alfaifi
Format: Article
Language:English
Published: Chemical Society of Ethiopia 2017-07-01
Series:Bulletin of the Chemical Society of Ethiopia
Subjects:
Density Functional Theory
Tropolones
Molecular properties
Bond dissociation enthalpy
Adiabatic ionization potential
Online Access:https://www.ajol.info/index.php/bcse/article/view/158849

Internet

https://www.ajol.info/index.php/bcse/article/view/158849

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