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. 2024 Jun 24;14(28):20061–20072. doi: 10.1039/d4ra02035a

Thermodynamics of the elementary reactions for the internal base prFMNim → prFMNket photoisomerization (Type (4) mechanism), obtained from the DFT/B3LYP/DZP, TD-DFT/B3LYP/DZP and TST methods. ΔG° and ΔH° = Gibbs free energy and enthalpy in kJ mol−1; ΔS° = entropy in kJ mol−1 K−1; ΔG°,Tot = total reaction Gibbs free energy for prFMNim → prFMNket and; ΔS°,Rx = reaction entropy of all the elementary processes; T = temperature in K.

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