Combined Computational and Experimental Investigation on the Mechanism of CO2 Hydrogenation to Methanol with Mn-PNP-Pincer Catalysts

• Published in: ACS catalysis Vol. 12; no. 24; pp. 15310 - 15322
• Main Authors: Kuß, David A., Hölscher, Markus, Leitner, Walter
• Format: Journal Article
• Language: English
• Published: American Chemical Society 16.12.2022
• Subjects: methanol; pincer ligand; reaction mechanism; computational chemistry; manganese; hydrogenation

A theoretical and experimental mechanistic study is presented for the homogeneously catalyzed CO2 hydrogenation to methanol, using an Mn-PNP-Pincer catalyst in the presence of a Lewis acid cocatalyst and alcohol as a solvent. Quantum chemical computations at the density functional theory and DLPNO-C...