Silicon-hydrogen, silicon-silicon, and carbon-hydrogen bond activation by coordinatively unsaturated rhodium phosphine RhCl(PH3)2: ab initio molecular orbital study

Abstract

SiH bond activation, oxidative addition of the SiH bond of SiH 4 to coordinatively unsaturated RhCl (PH 3 ) 2 , was theoretically investigated with an ab initio molecular orbital (MO) method, and its potential energy profile was compared with that for CH bond activation, oxidative addition of the CH bond of CH 4 . All the stationary point were determined at the MP2 level. While CH bond activation passes through an η 2 -CH 4 complex and a three-centered transition state, SiH bond activation is downhill and the η 2 -SiH 4 complex is a transition state for intramolecular rearrangement connecting two silyl hydride complexes, the product of SiH bond activation