DFT Studies of Caffeic Acid Antioxidant: Molecular Orbitals and Composite Reactivity Maps Correlation with Photophysical Characteristics and Photochemical Stability
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 laborator...
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| Format: | Article |
| Language: | English |
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Wiley
2016-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2016/8727130 |
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| _version_ | 1832552404239777792 |
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| author | M. S. A. Abdel-Mottaleb |
| author_facet | M. S. A. Abdel-Mottaleb |
| author_sort | M. S. A. Abdel-Mottaleb |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-fb3d3c6b1d9f41d09c366ff0b0dbe345 |
| institution | Kabale University |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2016-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-fb3d3c6b1d9f41d09c366ff0b0dbe3452025-02-03T05:58:45ZengWileyJournal of Chemistry2090-90632090-90712016-01-01201610.1155/2016/87271308727130DFT Studies of Caffeic Acid Antioxidant: Molecular Orbitals and Composite Reactivity Maps Correlation with Photophysical Characteristics and Photochemical StabilityM. S. A. Abdel-Mottaleb0Nano-Photochemistry and Solarchemistry Labs, Department of Chemistry, Faculty of Science, Ain Shams University, Abbassia, Cairo 11566, EgyptThis 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.http://dx.doi.org/10.1155/2016/8727130 |
| spellingShingle | M. S. A. Abdel-Mottaleb DFT Studies of Caffeic Acid Antioxidant: Molecular Orbitals and Composite Reactivity Maps Correlation with Photophysical Characteristics and Photochemical Stability Journal of Chemistry |
| title | DFT Studies of Caffeic Acid Antioxidant: Molecular Orbitals and Composite Reactivity Maps Correlation with Photophysical Characteristics and Photochemical Stability |
| title_full | DFT Studies of Caffeic Acid Antioxidant: Molecular Orbitals and Composite Reactivity Maps Correlation with Photophysical Characteristics and Photochemical Stability |
| title_fullStr | DFT Studies of Caffeic Acid Antioxidant: Molecular Orbitals and Composite Reactivity Maps Correlation with Photophysical Characteristics and Photochemical Stability |
| title_full_unstemmed | DFT Studies of Caffeic Acid Antioxidant: Molecular Orbitals and Composite Reactivity Maps Correlation with Photophysical Characteristics and Photochemical Stability |
| title_short | DFT Studies of Caffeic Acid Antioxidant: Molecular Orbitals and Composite Reactivity Maps Correlation with Photophysical Characteristics and Photochemical Stability |
| title_sort | dft studies of caffeic acid antioxidant molecular orbitals and composite reactivity maps correlation with photophysical characteristics and photochemical stability |
| url | http://dx.doi.org/10.1155/2016/8727130 |
| work_keys_str_mv | AT msaabdelmottaleb dftstudiesofcaffeicacidantioxidantmolecularorbitalsandcompositereactivitymapscorrelationwithphotophysicalcharacteristicsandphotochemicalstability |