Figure 7.

DFT-calculated C⁶-aromatic hydroxylation pathway for the reaction of CYP1A2 Cpd I with melatonin. The potential energy landscape gives enthalpies (out of parenthesis) and free energies (in parenthesis) in kcal mol⁻¹. In square brackets free energies with quasi-harmonic corrections are given. Enthalpies are UB3LYP/BS2 energies corrected with zero-point energies, while free energies also contain thermal, solvent and entropic corrections at 298 K. The landscape gives quartet spin data in blue and doublet spin data in red. Optimized geometries of the transition states give bond lengths in angstroms, angles in degrees and the imaginary frequency in cm⁻¹.