THEORETICAL-STUDY OF THE OLEFIN INSERTION REACTION IN THE HETEROBIMETALLIC PT(H)(PH3)(2)(SNCL3)(C2H4) COMPOUND

Ab initio MO calculations at the MP4(SDQ)//MP2 level of theory were ca rried out to investigate the energies and reaction mechanism for the o lefin insertion reaction (first step in the olefin hydroformylation ca talytic cycle) using heterobimetallic trans-Pt(H)(PH3)(2)(SnCl)(3) as the active catalytic species. The electronic effects of SnCl3 on the t rigonal-bipyramidal intermediates formed were analyzed through the cha rge decomposition analysis method. The results show that the major rol e of the SnCl3 ligand is to stabilize the pentacoordinated intermediat es as well as to weaken the Pt-H bond trans to it, favoring the insert ion.