An ab initio and DFT study of homolytic substitution reactions of acyl radicals at sulfur, selenium, and tellurium

Ab initio and DFT calculations predict that homolytic substitution reactions of acetyl radicals at the heteroatom in dimethyl sulfide, dimethyl selenide and dimethyl telluride, with the expulsion of methyl radical, proceed via smooth transition states and without the involvement of hypervalent intermediates.