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

Table 4

Frontier Orbital Energies and the determined reactivity descriptors [13]: chemical potential , hardness (), and softness of CA molecule.

MO energy (eV)	= ( + )/2	= −	S = 1/
=		4.15	0.241
=