Research Article

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

Figure 10

Electrophilicity map. The HOMO map, wherein the absolute value of the HOMO is mapped onto the total SCF calculated electron density, providing an indication of electrophilic reactivity (blue region is the highest reactive electrophilic site).