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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Hindawi Limited
2016-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2016/8727130 |