Sulfur dioxide activation: a theoretical investigation into dual S═O bond cleavage by three-coordinate molybdenum(III) complexes
Cummins et al. have observed that 3 equiv of Mo(N[R]Ar)3 (R = C(CD3)2CH3, Ar = 3,5-C6H3Me2) are required for dual S═O bond cleavage within a SO2 molecule. Using density functional theory calculations, this theoretical study investigates a mechanism for this SO2 cleavage reaction that is mediated by MoL3, where L = NH2 or N[(t)Bu]Ph. Our results indicate that an electron transfers into the SO2 ligand, which leads to Mo oxidation and initiates SO2 coordination along the quartet surface. The...[Show more]
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