Prediction of enantioselectivity in rhodium catalyzed hydrogenations.
Using the Q2MM method, new molecular mechanics parameters were developed to perform initial screening of a chiral library to focus the experimental screening for the rhodium catalyzed hydrogenation of enamides. Computational predictions agree very well with experimental data.
Donoghue
Patrick J
PJ
Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556-5670, USA.
Helquist
Paul
P
Norrby
Per-Ola
PO
Wiest
Olaf
O
D000475:Alkenes / Q000737:chemistry*; D000577:Amides / Q000138:chemical synthesis / Q000737:chemistry*; D002384:Catalysis; D006865:Hydrogenation; D012238:Rhodium / Q000737:chemistry; D013237:Stereoisomerism
D000475:Alkenes; D000577:Amides; D012238:Rhodium