2D-QSAR modeling on the catalytic activities of 2-azacyclyl-6-aryliminopyridylmetal precatalysts in ethylene oligomerization

摘要

Abstract The two dimensional quantitative structure-activity relationship (2D-QSAR) approach was used to investigate the catalytic activities for a date set of 58 2-azacyclyl-6-aryliminopyridylmetal complexes. Molecular descriptors were derived based on the optimized structure of complexes and selected by partial least square method (PLS). The final QSAR model containing 18 descriptors shows good predictive ability for the training set of 36 complexes (R 2 =0.913, Q 2 =0.873) and test set of 16 complexes (R t 2 =0.971). Then 20 new complexes were designed and predicted. The results indicate that the net charge on central metal and N atoms and also the bulky substituents are favor to the catalytic activities. Graphical abstract Display Omitted Highlights ? Catalytic activities were investigated for 58 transition metal complexes by QSAR. ? 18 descriptors were selected by PLS-VIP method and analyzed in detail. ? The obtained QSAR model presents good capabilities of prediction and validation. ? 20 new complex catalysts were designed and predicted to exhibit higher activities. ]]>