The curved CoPcH4(CO) maintains a shorter Co-C distance for all charges until n-n0 = 1.5, where the Co-C distance is 1.72 Å for both flat and curved cases (Fig. ). As electrons are added, the Co-C distance decreases, indicating stronger binding of Co to C. In this potential range, the first orbitals filled are dyz and d ! ! , both of which can participate in bonding to CO. Because Co is more distorted in the curved case, these d orbitals are more easily occupied due to decreased overlap with the PcH4 in-plane p orbitals, leading to more facile binding to CO. The curved CoPcH4(CO) maintains a longer C-O distance for all charges except for n-n0 = 1.5, where the C-O distance is 1.20 Å for both the curved and flat CoPcH4(CO). As bonding between Co and C increases, the C=O bond becomes activated, increasing the bond distance. We consider this C=O bond activation desirable since it makes it easier to reduce CO, increasing selectivity towards MeOH. Because the C-O distance is longer in the curved CoPcH4(CO), CO reduction and further conversion to MeOH will be more facile.