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

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