摘要
The reduction of acetophenone catalysed by Ru(diphosphine)(diamine) complexes, with various diphosphine and diamine ligands, has been investigated theoretically using density functional theory. The results show a correlation between differences in the calculated activation energy (ΔE a ) and enantiomeric excess (ee) in ruthenium-based asymmetric hydrogenation catalysts, suggesting that computational procedures may be able to predict the effect on the ee of ligand substitutions. Graphical Abstract: Ligand effects on enantiomeric excess. [Figure not available: see fulltext.] © 2011 Springer Science+Business Media, LLC.