The parameterization of a transition state force field for the title reaction is described. Validation for 82 literature examples leads to a MUE of 1.8 kJ/mol and an R2 of 0.877 between computed and experimental stereoselectivities. The use if the TSFF is demonstrated for a virtual library of 27 ligands and 59 enones.

中文翻译：

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使用Q2MM对Pd催化的1,4-共轭加成反应的立体选择性预测

描述了用于标题反应的过渡态力场的参数化。对82个文献实例的验证导致计算的和实验的立体选择性之间的MUE为1.8 kJ / mol，R2为0.877。如果将TSFF用于27个配体和59个烯酮的虚拟文库，则可以使用。