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. 2000 Aug 15;97(18):9865–9870. doi: 10.1073/pnas.170138797

Figure 4.

Figure 4

Simulation of the effect of charging by protonation by HBr of the ring V keto group in a minimal model for the Chl a π-skeleton (schematic). The upper trace shows the four molecular orbitals (MOs) in the neutral macrocycle, whereas the lower trace shows the same four MOs in the charged macrocycle. The energy of each level in the MNDO-d calculation is listed.