Catalytic performance of bis(imino)pyridine Fe/Co complexes toward ethylene polymerization by 2D‐/3D‐QSPR modeling

• Published in: Journal of computational chemistry 2019-05, Vol.40 (13), p.1374-1386
• Main Authors: Yang, Wenhong, Ma, Zhifeng, Yi, Jun, Ahmed, Sadia, Sun, Wen‐Hua
• Format: Article
• Language: English
• Subjects: 2D‐QSPR; 3D‐QSPR; Catalysis; Catalytic activity; catalytic performance; Cobalt; Cobalt compounds; Coordination compounds; ethylene polymerization; Iron; Mathematical models; Melt temperature; Modelling; Molecular weight; Three dimensional models; transition metal complex; Two dimensional models
• ISSN: 0192-8651; 1096-987X
• DOI: 10.1002/jcc.25792

The two‐dimensional and three‐dimensional quantitative structure–property relationship (2D‐ and 3D‐QSPR) approaches are applied to investigate the catalytic performance for a total data set of 55 bis(imino)pryridine iron and cobalt complexes, including the catalytic activity, molecular weight, and melting temperature of the product. The obtained models for the catalytic performance of interest exhibit good results by both 2D‐ and 3D‐QSPR modeling, meanwhile higher predictive and validation powers observed in the 3D type. The modeling results indicate that the bulky substituents on ortho‐position of the singular side phenyl ring and positive charge on para‐position of the phenyl ring within the ligand are favorable to catalytic activity, while unfavorable to the molecular weight of product. Based on the obtained QSPR models, four new complexes are designed and predicted with good catalytic activity and very high molecular weight, which are in good agreement with our recent experimental report. © 2019 Wiley Periodicals, Inc. The two‐dimensional and three‐dimensional quantitative structure–property relationship (2D‐ and 3D‐QSPR) approaches are applied to investigate the catalytic performance for 55 bis(imino)pryridine iron and cobalt complexes, including the catalytic activity, molecular weight, and melting temperature of the product. The obtained models for the catalytic performance of interest exhibit quite good results by both 2D‐ and 3D‐QSPR modeling. Accordingly, new designed complexes are predicted with good catalytic performance which is validated by recent experimental report.