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Schematic representation of the singly occupied molecular orbitals in a truncated model of Compound I, the active species in cytochrome P450, in the quartet spin state. The alternative spin orientation for the electron in the a2u + pσ (S) orbital shown in parentheses corresponds to the doublet spin state. The doublet and quartet spin states are close in energy and hence both can be involved in reaction.29,32,33
