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

2019 ◽  
Vol 40 (13) ◽  
pp. 1374-1386 ◽  
Author(s):  
Wenhong Yang ◽  
Zhifeng Ma ◽  
Jun Yi ◽  
Sadia Ahmed ◽  
Wen‐Hua Sun
Keyword(s):  
Ethylene Polymerization ◽  
Catalytic Performance ◽  
Qspr Modeling

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

Catalysts ◽  
2021 ◽  
Vol 11 (8) ◽  
pp. 920
Author(s):  
Md Meraz ◽  
Arfa Malik ◽  
Wenhong Yang ◽  
Wen-Hua Sun
Keyword(s):  
Ethylene Polymerization ◽  
Three Dimensional ◽  
Nickel Complexes ◽  
Catalytic Performance ◽  
Structure Property ◽  
Qspr Model ◽  
Contour Maps ◽  
Qspr Modeling ◽  
Predominant Effect

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.

Doubly fused N,N,N-Iron Ethylene Polymerization Catalysts appended with Fluoride Substituents; probing catalytic performance via a combined experimental and MLR study

2021 ◽  
Author(s):  
Qiuyue Zhang ◽  
Wenhong Yang ◽  
Zheng Wang ◽  
Gregory A. Solan ◽  
Tongling Liang ◽  
...  
Keyword(s):  
Ethylene Polymerization ◽  
Catalytic Performance ◽  
Chloride Complex ◽  
Polymerization Catalysts

Access to six examples of α,α’-bis(imino)-2,3:5,6-bis(pentamethylene)pyridine-iron(II) chloride complex, [2,3:5,6-{C4H8C(N(2-R1-4-R3-6-R2C6H2)}2C5HN] (R1 = Me, R2 = R3 = CH(p-FPh)2 Fe1; R1 = Et, R2 = R3 = CH(p-FPh)2 Fe2; R1 = iPr,...

Active O,Npy,N-Titanium(IV) Fluoride Precatalysts for Ethylene Polymerization: Exploring “Fluoride Effects” on Polymer Properties and Catalytic Performance

2016 ◽  
Vol 35 (9) ◽  
pp. 1183-1191 ◽  
Author(s):  
Luka A. Wright ◽  
Eric G. Hope ◽  
Gregory A. Solan ◽  
Warren B. Cross ◽  
Kuldip Singh
Keyword(s):  
Ethylene Polymerization ◽  
Catalytic Performance ◽  
Polymer Properties

Effect of cycloalkyl-fused ring on the catalytic performance of bis(imino)pyridine metal complexes by QSPR modeling

2019 ◽  
Vol 132 ◽  
pp. 105820 ◽  
Author(s):  
Wenhong Yang ◽  
Sadia Ahmed ◽  
Timothy Tizhe Fidelis ◽  
Wen-Hua Sun
Keyword(s):  
Metal Complexes ◽  
Catalytic Performance ◽  
Fused Ring ◽  
Qspr Modeling

Bis-cycloheptyl-fused bis(imino)pyridine-cobalt catalysts for PE wax formation: positive effects of fluoride substitution on catalytic performance and thermal stability

2020 ◽  
Vol 49 (27) ◽  
pp. 9425-9437 ◽  
Author(s):  
Qiuyue Zhang ◽  
Ningning Wu ◽  
Junfeng Xiang ◽  
Gregory A. Solan ◽  
Hongyi Suo ◽  
...  
Keyword(s):  
Thermal Stability ◽  
Molecular Weight ◽  
Ethylene Polymerization ◽  
Catalytic Performance ◽  
Cobalt Catalysts ◽  
Low Molecular Weight ◽  
Polymerization Catalysts ◽  
Positive Effects

The depicted ethylene polymerization catalysts exhibited optimal activities at 60 °C forming low molecular weight PE waxes; ortho-F substitution proved beneficial.

Ethylene polymerization by the thermally unique 1-[2-(bis(4-fluoro phenyl)methyl)-4,6-dimethylphenylimino]-2-aryliminoacenaphthylnickel precursors

2015 ◽  
Vol 44 (27) ◽  
pp. 12282-12291 ◽  
Author(s):  
Shizhen Du ◽  
Qifeng Xing ◽  
Zygmunt Flisak ◽  
Erlin Yue ◽  
Yang Sun ◽  
...  
Keyword(s):  
Ethylene Polymerization ◽  
Catalytic Performance

Finely tuned substituents within ligands control the catalytic performance of the corresponding complex precursors, tailoring resulting polyethylenes.

scholarly journals Bis(η5-cyclopentadienyl)bistriphenylsilanolatozirconium( IV): a new precursor for ethylene polymerization catalysis

e-Polymers ◽  
2001 ◽  
Vol 1 (1) ◽  
Author(s):  
Angelina Altomare ◽  
Roberta Candian ◽  
Marco Michelotti ◽  
Guido Pampaloni ◽  
Francesco Ciardelli
Keyword(s):  
Molecular Weight ◽  
Ethylene Polymerization ◽  
Catalytic Performance ◽  
Ligand Substitution ◽  
Polymerization Catalysis ◽  
Comparable Activity

AbstractTrialkylsilanols were reported to modify and also to improve the catalytic performance in ethylene polymerization when added to zirconocene/methylaluminoxane (MAO) systems. In order to obtain more information about the chemistry involved, a new stable catalytic precursor was investigated in this work. The precursor bis(h5-cyclopentadienyl)bistriphenylsilanolatozirconium(IV) [ZrCp2(OSiPh3)2] was compared to ZrCp2(CH3)2 and ZrCp4, which can generate ZrCp2(OSiPh3)2 in situ on triphenylsilanol addition. In ethylene polymerization, ZrCp2(OSiPh3)2 exibits a comparable activity and a larger stability than dicyclopentadienylzirconium complexes. On addition of triphenylsilanol to zirconocenes, the productivity increased and the molecular weight sharply decreased, thus suggesting the occurrence of ligand substitution in solution. The reported results are discussed with reference to the proposed mechanism of ethylene polymerization with the conventional ZrCp2Cl2/MAO system.

Novel titanium complexes bearing two chelating phenoxy-imine ligands and their catalytic performance for ethylene polymerization

2007 ◽  
Vol 21 (4) ◽  
pp. 268-274 ◽  
Author(s):  
Junquan Sun ◽  
Zhengzai Cheng ◽  
Yujing Nie ◽  
H. Schumann ◽  
M. Hummert
Keyword(s):  
Ethylene Polymerization ◽  
Catalytic Performance ◽  
Titanium Complexes ◽  
Imine Ligands
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