Towards mild conditions by predictive catalysis via sterics in the Ru-catalyzed hydrogenation of thioesters

The Milstein's reported discovery of hydrogenation thioesters directly toward thiols and alcohols catalyzed by a Ru-acridine complex has been studied here DFT calculations to know the origin different performance depending on nature substituents. Unveiling reaction mechanism leads deeper understanding steric electronic properties limiting step reaction. Steric maps Conceptual have tools rationalize reactivity patterns. In addition, catalyst studied, replacing substituents phosphorous atoms less sterically demanding groups with aim move milder conditions.