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Depiction of the attacking orientation for acetonitrile molecule (A), the structure of the resulting seven-coordinated molybdenum intermediate (B), and the corresponding free energy diagram (C) in the Ia-ClOO mechanism in the presence of HPyr+. The numbers denote the enthalpies of compounds relative to the reactant, and numbers in parentheses denote the corresponding Gibbs free energy changes (kJ/mol).
