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Prediction of Enantioselectivity in Rhodium Catalyzed Hydrogenations

2008; American Chemical Society; Volume: 131; Issue: 2 Linguagem: Inglês

10.1021/ja806246h

1943-2984

Patrick J. Donoghue, Paul Helquist, Per‐Ola Norrby, Olaf Wiest,

Chemical Synthesis and Analysis

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.