Iron bis(arylimino)pyridine precursors activated to catalyze ethylene oligomerization as studied by DFT and QSAR approaches

被引：16

作者：

Fayet, Guillaume ^{[1
]}

Raybaud, Pascal ^{[2
]}

Toulhoat, Herve ^{[3
]}

de Bruin, Theodorus ^{[1
]}

机构：

[1] IFP, Direct Chim & Physicochim Appl, F-92852 Rueil Malmaison, France

[2] IFP Energies Nouvelles, Direct Catalyse & Separat, F-69360 Solaize, France

[3] IFP, Direct Sci, F-92852 Rueil Malmaison, France

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2009年 / 903卷 / 1-3期

关键词：

DFT; Iron bis(arylimino)pyridine; Molecular catalysis; Ethylene oligomerization; QSAR; COUPLED-CLUSTER SINGLES; CORRELATION-ENERGY; 2,6-BIS(IMINO)PYRIDYL IRON; OLEFIN POLYMERIZATION; COBALT CATALYSTS; SPIN STATES; AB-INITIO; DENSITY; APPROXIMATION; POTENTIALS;

D O I：

10.1016/j.theochem.2008.10.048

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We report here the comparison of several GGA and hybrid-type functionals in combination with different basis sets to describe the precursor catalysts of the iron bis(arylimino)pyridine family that can be activated with methylaluminoxane to oligomerize or polymerize ethylene. From our calculations, it follows that hybrid functionals like B3LYP better take into account magnetic (spin) properties as compared to BP86 or BLYP. In addition, a quantitative structure activity relationship (QSAR) has been built comprising in total 10 different precursors. From this correlation it follows that the position of the aryl groups in the bis(arylimino)pyridyl complexes plays an important role with respect to the activity of the catalysts. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：100 / 107

页数：8

共 7 条

[1] Bis(arylimino)pyridine iron(III) complexes as catalyst precursors for the oligomerization and polymerization of ethylene
Goerl, Christian
Englmann, Tanja
Alt, Helmut G.
APPLIED CATALYSIS A-GENERAL, 2011, 403 (1-2) : 25 - 35
[2] Iron(III) complexes with meta-substituted bis(arylimino)pyridine ligands: Catalyst precursors for the selective oligomerization of ethylene
Goerl, Christian
Beck, Nadine
Kleiber, Katharina
Alt, Helmut G.
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL, 2012, 352 : 110 - 127
[3] Theoretical Unraveling of Selective 1-Butene Oligomerization Catalyzed by Iron-Bis(arylimino)pyridine
Raucoules, Roman
de Bruin, Theodorus
Raybaud, Pascal
Adamo, Carlo
ORGANOMETALLICS, 2009, 28 (18) : 5358 - 5367
[4] Effects of aluminoxane cocatalysts on bis(imino)pyridine iron-catalyzed ethylene oligomerization
Zhang, Wei
Ye, Jian
Jiang, Binbo
Wang, Jingdai
Liao, Zuwei
Huang, Zhengliang
Yang, Yongrong
Ye, Zhibin
CANADIAN JOURNAL OF CHEMICAL ENGINEERING, 2019, 97 (04) : 903 - 910
[5] Ethylene oligomerization using iron complexes: beyond the discovery of bis(imino)pyridine ligands
Boudier, Adrien
Breuil, Pierre-Alain R.
Magna, Lionel
Olivier-Bourbigou, Helene
Braunstein, Pierre
CHEMICAL COMMUNICATIONS, 2014, 50 (12) : 1398 - 1407
[6] Exploring the effects of phenolic compounds on bis(imino)pyridine iron-catalyzed ethylene oligomerization
Ye, Jian
Jiang, Binbo
Qin, Yichao
Zhang, Wei
Chen, Yuming
Wang, Jingdai
Yang, Yongrong
RSC ADVANCES, 2015, 5 (116) : 95981 - 95993
[7] Enhancing Performance of a Bis(arylimino)pyridine-Iron Precatalyst for Ethylene Polymerization by Substitution with a 2,4-Bis(4,4′-dimethoxybenzhydryl)-6-methylphenyl Group
Yuan, Shi-Fang
Fan, Zhe
Han, Mingyang
Yan, Yi
Flisak, Zygmunt
Ma, Yanping
Liang, Tongling
Sun, Wen-Hua
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2021, 2021 (16) : 1571 - 1580

← 1 →