title: Prediction of enantioselectivity in rhodium catalyzed hydrogenations.
abstract: 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.
authors.affiliation: Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556-5670, USA.
authors.forename: Patrick J
authors.initials: PJ
authors.lastname: Donoghue
authors.forename: Paul
authors.initials: P
authors.lastname: Helquist
authors.forename: Per-Ola
authors.initials: PO
authors.lastname: Norrby
authors.forename: Olaf
authors.initials: O
authors.lastname: Wiest
mesh_terms: D000475:Alkenes / Q000737:chemistry*; D000577:Amides / Q000138:chemical synthesis / Q000737:chemistry*; D002384:Catalysis; D006865:Hydrogenation; D012238:Rhodium / Q000737:chemistry; D013237:Stereoisomerism
chemical_list: D000475:Alkenes; D000577:Amides; D012238:Rhodium