Antioxidative activity of caffeic acid: Mechanistic DFT study

Antioxidative activity of caffeic acid: Mechanistic DFT study

This paper reports the results of comprehensive mechanistic investigations of the hydrogen atom transfer (HAT), radical adduct formation (RAF), single electron transfer – proton transfer (SET-PT), and sequential proton loss electron transfer (SPLET) mechanisms of caffeic acid (CA). The goals of the...

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Bibliographic Details
Main Authors: Redžepović Izudin, Marković Svetlana, Tošović Jelena
Format: Article
Language:English
Published: University of Kragujevac, Faculty of Science 2017-01-01
Series:Kragujevac Journal of Science
Subjects:
activation energies
reaction energies
rate constants
M06-2X/6-311++G(d,p) theoretical model
CPCM solvation model
Online Access:http://scindeks-clanci.ceon.rs/data/pdf/1450-9636/2017/1450-96361739109R.pdf

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