Solvents
have an enormous impact on yield and turnover of chemical
reactions in complex media. There is, however, a lack of consistent
model-based tools to a priori identify the appropriate
solvent for homogeneously catalyzed reactions. Here, a thermodynamically
consistent approach for a reductive amination reaction is presented.
It combines solvent screening using a thermodynamic-activity model
and quantum chemical calculations. The optimization of activity coefficient-based
predicted kinetics gives a suitable list of candidate solvents. The
results were confirmed by batch experiments in selected solvents.
This approach allows reducing time and lab resources for solvent selection
to a minimum.