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. 2021 Jun 23;11(36):22214–22220. doi: 10.1039/d1ra02511b

Calculated primary bond lengths (Å) and angles (°) for the enol, keto and transition-state configurations of DFAH in the S0 and S1 states.

Parameter Enol Keto (S1) Transition-state (S1)
S0 S1
O1–H2 0.987 0.993 1.618 1.219
H2–O3 1.741 1.693 1.016 1.224
δ(O1–H2–O3) 146.90 149.50 150.10 158.40