A priori theoretical prediction of selectivity in asymmetric catalysis: Design of chiral catalysts by using quantum molecular interaction fields
A priori theoretical prediction of selectivity in asymmetric catalysis: Design of chiral catalysts by using quantum molecular interaction fields
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DOI：
10.1002/anie.200600329
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发表时间：
2006-01-01
影响因子：
16.6
通讯作者：
Kozlowski, Marisa C.
中科院分区：
文献类型：
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作者：
Ianni, James C.;Annamalai, Venkatachalam;Kozlowski, Marisa C.
P2 [7] 和 P3 [8] 已被报道，我们希望预测 P1-P6 的选择性。当使用基于过渡态结构 [4] 的 QSSR 模型来生成预测时，标准偏差很高，并且发现预测依赖于参数化集。为了解决这些问题，对 QSSR 协议进行了进一步研究。非常希望能够在不知道反应途径（即先前在参数化中使用的过渡结构）的情况下应用 QSSR 协议 [5]。 [4]我们在这里使用 T1–T18 的基态二聚体（由 N、Zn、O 原子排列；方案 1 中的粗体）中发现的催化剂几何结构实现了这一目标。 [6]锌原子周围的几何形状是
P2 [7] and P3 [8] had been reported, we wished to predict the selectivities of P1–P6. When the QSSR model based on transition state structures [4] was used to generate predictions, the standard deviations were high and the predictions were found to be dependent on the parameterization set. To solve these problems, further investigation of the QSSR protocol was undertaken.It is highly desirable to be able to apply a QSSR protocol [5] without knowing the reaction pathway (ie, the transition structures previously used in the parametrization).[4] We have achieved this here using the catalyst geometries found in the ground state dimers (aligned by N, Zn, O atoms; bold in Scheme 1) of T1–T18.[6] The geometry around the zinc atom is