Yang Wenhong, Meraz Mostakim, Fidelis Timothy Tizhe, Sun Wen-Hua
Key laboratory of Engineering Plastics and Beijing National Laboratory for Molecular Science, Institute of Chemistry, Chinese Academy of Sciences, No.2 North 1st Street, Zhongguancun, Beijing, 100190, China.
University of Chinese Academy of Sciences, Beijing, 100049, China.
Chemphyschem. 2021 Mar 17;22(6):585-592. doi: 10.1002/cphc.202000959. Epub 2021 Feb 24.
In experiments, nickel bromine complexes usually show a better catalytic performance in ethylene polymerization compared to their nickel chlorine analogues. Therefore, the present modeling study has been performed to investigate the effect of coordinated halogen atoms on the catalytic performances of two bisiminoacenaphthyl nickel systems, namely, Ni-Br and Ni-Cl. By using the multiple linear regression analysis (MLRA), the catalytic activity can be well predicted by the descriptors of effective net charge (Q ) and bite angle (β), with correlation coefficient R values over 0.91. Meanwhile, the molecular weights of polyethylene are predicted by the descriptors of Q and open cone angle (θ). The calculated contributions of each descriptor show that the electronic effect is the predominant factor in Ni-Br system, while the steric effect becomes the dominant factor in Ni-Cl system. The different determined effect is expected to the main reason for the different catalytic performance between two Ni systems.
