Theoretical prediction of the catalytic efficiency of non-metalated pincer-like phosphorus compounds for the hydrogenation of carbon-monoxide with ammonia-borane

Abstract

The catalytic hydrogenation of carbon monoxide (CO) with ammonia-borane (NH3BH3) using a series of phosphorus compounds (1) has been explored computationally. The formation of an active phosphorus compound (1-H) via the subsequent transfer of protic and hydridic hydrogens from NH3BH3 to 1 is the initiation step. The newly formed catalyst (1-H) further carries out the conversion of CO to formaldehyde (HCHO) to methanol (MeOH). The impact of ONO-ligand substitution and ONO-framework modification on the catalytic efficiency is also studied. The catalytic efficiencies of the phosphorus compounds have been compared based on the calculated activation barriers of rate-determining step (RDS).