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Catalytic performance of bis(imino)pyridine Fe/Co complexes toward ethylene polymerization by 2D‐/3D‐QSPR modeling
Author(s) -
Yang Wenhong,
Ma Zhifeng,
Yi Jun,
Ahmed Sadia,
Sun WenHua
Publication year - 2019
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25792
Subject(s) - quantitative structure–activity relationship , catalysis , chemistry , pyridine , molecular model , ring (chemistry) , molecular descriptor , ligand (biochemistry) , computational chemistry , polymerization , organic chemistry , stereochemistry , polymer , biochemistry , receptor
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.