Theoretical and Experimental Investigation of ReactionBetween a Cycloplatinated(II) Complex Containing PyridineLigand with Acyl Chloride

The reaction of cycloplatinated(ii) complex[ptme(bhq)(py)], 1, (bhqh = benzo[h]quinoline and py =pyridine) with acyl chloride gives the organoplatinum(iv)complex [ptcl(come)me(bhq)(py)], pox. attempts togrow crystals of the pt(iv) complex pox in ch2cl2solvent forms the trichloro cycloplatinated(iv) complex[ptcl3(bhq)(py)], pcryst, which its structure is determinedby x-ray crystallography. the mechanism of the reactionsis computationally investigated which suggest that first c-cl bond of acyl chloride is oxidatively added to pt(ii)center of complex 1 through a cationic five-coordinateintermediate to give an octahedral pt(iv) complex inwhich two new bonds, pt-cl and pt-c(o)me, are formed.in the resulted pt(iv) complex, two pt-me and pt-c(o)me bonds are in the cis position to each other whichincrease the possibility of c-c reductive elimination. the energy barriers for both these two elementary reactions and structures arecalculated using dft calculations.