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Journal of Chemistry
Volume 2016 (2016), Article ID 8727130, 8 pages
Research Article

DFT Studies of Caffeic Acid Antioxidant: Molecular Orbitals and Composite Reactivity Maps Correlation with Photophysical Characteristics and Photochemical Stability

Nano-Photochemistry and Solarchemistry Labs, Department of Chemistry, Faculty of Science, Ain Shams University, Abbassia, Cairo 11566, Egypt

Received 2 November 2015; Revised 15 December 2015; Accepted 28 December 2015

Academic Editor: Bhabani Mallik

Copyright © 2016 M. S. A. Abdel-Mottaleb. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


This paper describes experimentally verifiable computational chemistry results of the environmentally benign caffeic acid (CA) antioxidant. Computations at density functional level (DFT) and its time dependent (TD) extension are carried out to explain results obtained experimentally in our laboratories. Emphases are on acidity constants, photodegradation, fluorescence quenching by metal ligation, and UV-Vis absorption characteristics of CA. Additionally, quantitative structure activity indices and composite maps that visualizing nucleophilicity, electrophilicity, and potential energy surface (PES map) are computed and discussed.