Novel Homogeneous and Heterogeneous Catalysts for the Synthesis of Formic-Acid Derivatives from CO₂

Computer-Assisted Drug Design

Abstract

Recently developed homogeneous and heterogeneous catalysts for the synthesis of N,N-dimethylformamide (DMF) and methyl formate (MF) from carbon dioxide are compared with respect to their catalytic performance. Among all catalysts known today, ruthenium catalysts with bidentate phosphine ligands show best performance in the synthesis of DMF and MF, affording turnover frequencies of 360000 h^-1 at 100% selectivity (DMF) and 830 h^-1 (MF), respectively. Among the heterogeneous catalysts, a hybrid gel made up of [RuCl₂{P(CH₃)₂(CH₂)₂Si(OC₂H₅)₃}₃] incorporated into a silica matrix exhibits best performance, reaching turnover frequencies of 1860 h^-1 for DMF and 85 h^-1 for MF synthesis, respectively.