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Mechanistic elucidation of O2 production from tBuOOH in water using [Mn2(mcbpen)2(H2O)2]2+ (Mn(II)) as the catalyst: a DFT study This study employs density functional theory at the SMD/B3LYP-D3/6-311+G(2d,p),def2-TZVPP//SMD/B3LYP-D3/6-31G(d),SDD level of theory to explore the mechanistic details of O2 generation from tBuOOH, using H218O as the solvent, in the presence of the catalyst [Mn2(mcbpen)2(H2O)2]2+ (Mn(II)).
Elucidating the Catalytic Mechanisms of O2 Generation by [Mn2(μ-O)2(terpy)2(OH2)2]3+ using DFT calculations: A Focus on ClO- as Oxidant The experimentally reported Mn(IV)Mn(III) complex [Mn2(μ-O)2(terpy)2(OH2)2]3+ has been observed catalyzing O2 generation with oxidants like ClO- and HSO5-.
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