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DFT Studies of Caffeic Acid Antioxidant: Molecular Orbitals and Composite Reactivity Maps Correlation with Photophysical Characteristics and Photochemical Stability
Author
Source
Issue
Vol. 2016, Issue 2016 (31 Dec. 2016), pp.1-8, 8 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2016-01-31
Country of Publication
Egypt
No. of Pages
8
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Abdel-Mottaleb, Mohamed Sabry. 2016. DFT Studies of Caffeic Acid Antioxidant: Molecular Orbitals and Composite Reactivity Maps Correlation with Photophysical Characteristics and Photochemical Stability. Journal of Chemistry،Vol. 2016, no. 2016, pp.1-8.
https://search.emarefa.net/detail/BIM-1107795
Modern Language Association (MLA)
Abdel-Mottaleb, Mohamed Sabry. DFT Studies of Caffeic Acid Antioxidant: Molecular Orbitals and Composite Reactivity Maps Correlation with Photophysical Characteristics and Photochemical Stability. Journal of Chemistry No. 2016 (2016), pp.1-8.
https://search.emarefa.net/detail/BIM-1107795
American Medical Association (AMA)
Abdel-Mottaleb, Mohamed Sabry. DFT Studies of Caffeic Acid Antioxidant: Molecular Orbitals and Composite Reactivity Maps Correlation with Photophysical Characteristics and Photochemical Stability. Journal of Chemistry. 2016. Vol. 2016, no. 2016, pp.1-8.
https://search.emarefa.net/detail/BIM-1107795
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1107795