Theoretical Study of the Olefin Insertion Reaction in the Heterobimetallic Pt(H)(PH3)2(SnCl3)(C2H4) Compound

Abstract

Ab initio MO calculations at the MP4(SDQ)//MP2 level of theory were carried out to investigate the energies and reaction mechanism for the olefin insertion reaction (first step in the olefin hydroformylation catalytic cycle) using heterobimetallic trans-Pt(H)(PH3)2(SnCl3) as the active catalytic species. The electronic effects of SnCl3 on the trigonal-bipyramidal intermediates formed were analyzed through the charge decomposition analysis method. The results show that the major role of the SnCl3 ligand is to stabilize the pentacoordinated intermediates as well as to weaken the Pt−H bond trans to it, favoring the insertion.