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. 2023 Jul 12;88(14):10111–10121. doi: 10.1021/acs.joc.3c00930

Table 2. Data (in eV and in kcal mol–1 within Parentheses) to Assess the Ability of OG and G to Photoinduce the CPD Ring Opening, Experimental Absorption Band Origin (ES*), Computed AIP, Calculated Energy Change (ΔEred)*, Related to the Photoreduction (OG*/G* + CPD → OG•+/G•+ + CPD•–), and Energy Barrier (ΔEpc) for the Overall Process OG*/G* to the CPD Split Product (See the Text)a.

  ES* (exp) AIP(D) Ered)* ΔEpc
OG 3.90 (90.0) 5.48 –0.84 (−19.4) –0.74 (−17.1)
G 4.10 (94.6) 5.78 –0.75 (−17.2) –0.65 (−14.9)
a

Calculations were performed in water solution.