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

<div>Nucleophilicity map. The LUMO map, wherein the absolute value of the LUMO is mapped onto the total SCF calculated electron density, providing an indication of nucleophilic reactivity (blue region is the highest reactive nucleophilic site).</div>

Journal of Chemistry

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Figure 9

Figure 9: DFT Studies of Caffeic Acid Antioxidant: Molecular Orbitals and Composite Reactivity Maps Correlation with Photophysical Characteristics and Photochemical Stability 

Figure 9 | DFT Studies of Caffeic Acid Antioxidant: Molecular Orbitals and Composite Reactivity Maps Correlation with Photophysical Characteristics and Photochemical Stability 