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

Table 2

Experimentally determined and theoretically calculated p values of CA.

	This work	Literature values	Theoretical value
	4.5 ± 0.1	3.6–4.49	4.05
	8.6 ± 0.2	8.6–9.3	6.27
	10.3 ± 0.1	10.3–12.7	10.23

See [12].
Obtained from the quantum chemically calculated Gibbs free energies (Section 3.2.2).