Prediction of Enantioselectivity in Rhodium Catalyzed Hydrogenations
Prediction of Enantioselectivity in Rhodium Catalyzed Hydrogenations
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DOI：
10.1021/ja806246h
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发表时间：
2009-01-21
影响因子：
15
通讯作者：
Wiest, Olaf
中科院分区：
文献类型：
--
作者：
Donoghue, Patrick J.;Helquist, Paul;Wiest, Olaf
采用Q2MM方法，建立了新的分子力学参数，对手性文库进行初步筛选，重点进行了铑催化漆包膜氢化反应的实验筛选。计算预测与实验数据非常吻合。
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.