Topological mapping of bidentate ligands: A fast approach for screening homogeneous catalysts
Topological mapping of bidentate ligands: A fast approach for screening homogeneous catalysts
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DOI：
10.1002/adsc.200505220
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发表时间：
2005-12-01
影响因子：
5.4
通讯作者：
Rothenberg, G
中科院分区：
文献类型：
--
作者：
Burello, E;Rothenberg, G
介绍了预测大型均相催化剂库的催化性能的挑战。提出了一个新概念，它将基本化学拓扑原理与线性和非线性统计分析相结合。这些模型可以预测二齿配体-金属配合物的关键特性，即配体咬合角和主链柔性，无需计算任何 3D 结构参数，也无需使用任何力场或任何量子力学。该模型的性能在一组 80 种双膦和双亚磷酸酯复合晶体结构上得到验证。使用非线性方法，咬合角度的预测准确度为 93%，灵活性的预测准确度为 90%。讨论了描述符和配体结构之间的联系，以及这种方法在寻找新的均相催化剂中打开的可能性。
The challenge of predicting the catalytic properties of large libraries of homogeneous catalysts is introduced. A new concept is presented that combines fundamental chemical topology principles with linear and non-linear statistical analysis. These models can predict key properties of bidentate ligand-metal complexes, namely the ligand bite angle and the backbone flexibility, without computing any 3D structural parameters and without using any force fields or any quantum mechanics. The model's performance is demonstrated on a set of 80 biphosphine and biphosphite complex crystal structures. With non-linear methods, the prediction accuracy is 93% for bite angles and 90% for flexibilities. The link between the descriptors and the ligand structures, and the possibilities that this approach opens in the search for new homogeneous catalysts are discussed.