Topological mapping of bidentate ligands: A fast approach for screening homogeneous catalysts

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.