Research Article

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

Figure 8

EPS maps of CA in S0 and S1 states showing PE range in kJ mol−1 (EPS map giving the electrostatic potential at locations on total electron density surface corresponding to overall molecular size). Higher EPS in S1 state with positive values at both molecular ends could be used as indicator for bond rupture at the -C7=C8- group.