Catalytic Performance of Cycloalkyl-Fused Aryliminopyridyl Nickel Complexes toward Ethylene Polymerization by QSPR Modeling

Abstract

Quantitative structure–property relationship (QSPR) modeling is performed to investigate the role of cycloalkyl-fused rings on the catalytic performance of 46 aryliminopyridyl nickel precatalysts. The catalytic activities for nickel complexes in ethylene polymerization are well-predicted by the obtained 2D-QSPR model, exploring the main contribution from the charge distribution of negatively charged atoms. Comparatively, 3D-QSPR models show better predictive and validation capabilities than that of 2D-QSPR for both catalytic activity (Act.) and the molecular weight of the product (Mw). Three-dimensional contour maps illustrate the predominant effect of a steric field on both catalytic properties; smaller sizes of cycloalkyl-fused rings are favorable to Act.y, whereas they are unfavorable to Mw. This study may provide assistance in the design of a new nickel complex with high catalytic performance.