1,3-dipolar cycloaddition of free and Pt-bound nitriles. A theoretical study of the activation effect, reactivity, and mechanism

1,3-dipolar cycloaddition of nitrones to nitriles - free and ligated to Pt(super II) and Pt(super IV) in the platinum complexes - is investigated by theoretical methods at different levels of theory, and the substituent and solvent effects are studied. The calculations show that the cycloaddition of nitrones to nitriles is mainly determined by the HOMO(sub nitrone-) LUMO(sub nitrile) type of interaction even for the acetonitrile with the electron-donor methyl group.