Ab initio study on the mechanism of Shilov reaction

The Shilov reaction, alkane oxidation using soluble platinum salts, holds a central place in alkane activation chemistry. The mechanism of the element ary interaction between CH4 molecules and Pt(II) complexes deserves well at tention: PtCl2(H2O)(2) + CH4-->(CH3)PtCl(H2O)(2) + H+ + Cl- The real mechanism of this reaction still remains to be explained. We have looked at the oxidative addition and a bond metathesis pathways for this re action in this paper. Quantum chemical calculations have been carried out a t RHF level using DZP basis set for all the intermediates and transition st ates in this reaction. Our study suggests that the Shilov reaction goes an oxidative addition of the C-H bond at PL(II) and yield an alkylhydrodridopl atinum(IV) species.