Computational investigation of the control of the thermodynamics and microkinetics of the reductive amination reaction by solvent coordination and a co-catalyst

Abstract

Green production of tertiary amine from sustainable sources can be controlled by appropriate choice of reaction parameters identified by computational means.

Boron Modified Cu/Al2O3 Catalysts for the Selective Reductive Amination of Levulinic Acid to N‐Substituted Pyrrolidinones

“…Combined with the catalytic performance of catalysts with different boron loading, the selectivity of 1 increased initially and then deceased, and it reached maximum at boron content of 3 wt.%. The results indicated that suitable acidic sites on the catalysts were benefit to the adsorption of amine compounds, which facilitated the hydrogenation of unsaturated imine intermediates such as 2 on the active sites of the catalysts [9b,34] . The acidity of catalysts and dispersion of Cu species continuous increased with further increasing boron loading (≥5 wt.%).…”

Improved H2 utilization by Pd doping in cobalt catalysts for reductive amination of polypropylene glycol

“…PEA is usually synthesized through reductive amination of an alcohol like polypropylene glycol (PPG) with a suitable amount of ammonia under a hydrogen atmosphere. 1,2 This reaction comprises three steps: dehydrogenation of alcohol to ketone, amination of ketone to imine, and hydrogenation from imine to amine, [3][4][5][6][7] as shown in Scheme 1. Transition metals such as cobalt and nickel were mainly used for reductive amination and metallic cobalt and nickel were known to be the active species.…”

The Challenge of Reproducing with Calculations Raw Experimental Kinetic Data for an Organic Reaction

“…This condensation reaction has a long history, , and extensive literature is available on its mechanism, including both experimental − and computational − studies. There seems to be a consensus on the mechanism outlined in Scheme , with the reaction going through an hemiaminal intermediate.…”