44
2 Dopachrome Conversion
Fig. 2.7 Isosurfaces of highest occupied molecular orbital (HOMO) of dopachrome (a) before
β-deprotonation and (b) after β-deprotonation
Fig. 2.8 Potential energy curves for a α-deprotonation and b decarboxylation of dopachrome
conversion intermediate (where β-H is transferred to O5) (in the absence of Cu(II) coordination).
Reprinted (with minor modification) in part from Ref. [21] with permission from Wiley
However, considering the final state of DHI, O6-protonation is also a necessary
process. Therefore, as another possibility, we also calculated the energy profiles for
α-deprotonation and decarboxylation after O6-protonation. As shown in the calculated potential energy curves (Fig. 2.9), the activation barrier for α-deprotonation and
2 Dopachrome Conversion
Fig. 2.7 Isosurfaces of highest occupied molecular orbital (HOMO) of dopachrome (a) before
β-deprotonation and (b) after β-deprotonation
Fig. 2.8 Potential energy curves for a α-deprotonation and b decarboxylation of dopachrome
conversion intermediate (where β-H is transferred to O5) (in the absence of Cu(II) coordination).
Reprinted (with minor modification) in part from Ref. [21] with permission from Wiley
However, considering the final state of DHI, O6-protonation is also a necessary
process. Therefore, as another possibility, we also calculated the energy profiles for
α-deprotonation and decarboxylation after O6-protonation. As shown in the calculated potential energy curves (Fig. 2.9), the activation barrier for α-deprotonation and