The Mechanism of Permanganate Oxidation of Sulfides and Sulfoxides
2012
Jayaraman, Arumugam | East, Allan L. L.
Coupled-cluster (CCSD) and density functional computations are used to investigate historically competing mechanisms for the permanganate oxidation of sulfides and sulfoxides. The calculations all lead to a mechanism of 1,3-dipolar cycloaddition of permanganate, as opposed to historical mechanisms of attack of the sulfur atom by one O or by Mn. Such a mechanism, reminiscent of ozonolysis, may prevail in most permanganate oxidations. The ab initio activation enthalpies are in reasonable agreement with the experimental data; the ab initio activation entropies are not, possibly because of problems with Eyring equation assumptions.
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