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

<div>Change in Bond Order (Mulliken) upon irradiation. Shadowed bonds exhibit largest change in BO pointing to the most probable bond cleavage locations leading to photodegradation.</div>

Journal of Chemistry

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Figure 6

Figure 6: DFT Studies of Caffeic Acid Antioxidant: Molecular Orbitals and Composite Reactivity Maps Correlation with Photophysical Characteristics and Photochemical Stability 

Figure 6 | DFT Studies of Caffeic Acid Antioxidant: Molecular Orbitals and Composite Reactivity Maps Correlation with Photophysical Characteristics and Photochemical Stability 