Effect of cycloalkyl-fused ring on the catalytic performance of bis(imino)pyridine metal complexes by QSPR modeling

Abstract

The catalytic performance of cycloalkyl-fused bis(arylimino)pyridine metal precatalysts toward ethylene polymerization is investigated by quantitative structure–property relationship (QSPR) modeling to explain the effect of different sizes of cycloalkyl-fused ring. 2D-QSPR results provide information about the main contribution of the conjugation degree in the precatalysts for catalytic activity. Furthermore, 3D-QSPR results indicate the favorable structure of the asymmetric cycloalkyl-fused ring for catalytic activity. On the contrary, symmetric cycloalkyl-fused rings with bulky groups increase the molecular weight of the product. This study may provide theoretical guidance to design new precatalysts with desirable performance in further experiments.