A DFT Quantum-Chemical Study of the Structure of Precursors and Active Sites of Catalyst Based on 2,6-Bis(imino)pyridyl Fe(II) Complexes Full article
Journal |
Macromolecular Theory and Simulations
ISSN: 1022-1344 , E-ISSN: 1521-3919 |
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Output data | Year: 2004, Volume: 13, Number: 7, Pages: 583-591 Pages count : 9 DOI: 10.1002/mats.200400007 | ||
Tags | Active centers, Bis(imino)pyridyl iron(II) catalyst, Density functional theory (DFT), Ethylene polymerization, Quantum-chemical calculations | ||
Authors |
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Affiliations |
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Funding (2)
1 | Russian Foundation for Basic Research | 03-03-33034 |
2 | International Association for the Promotion of Co-operation with Scientists from the New Independent States of the Former Soviet Union | 00-00841 |
Abstract:
A DFT method has been applied for quantum-chemical calculations of the molecular structure of charge-neutral complex LFeMe(μMe)2AlMe2 which is formed in system LFeMe2 + AlMe3 (L = 2,6-bis(imino)pyridyl). Calculations suggested the formation of highly polarized complex LFeMe(μMe)2AlMe2 (II) in system LFeMe2 + AlMe3, characterized by r(Fe[BOND]μMe) = 3.70 Å and r(Al[BOND]μMe) = 2.08 Å and deficient electron density on fragment [LFeMe]Q (Q = +0.80 e). Polarization of the complex progresses with the bounding of two AlMe3 molecules (complex LFeMe(μMe)2AlMe2 · 2AlMe3 (III)) and with replacement of AlMe3 by MeAlCl2 (complex LFeMe(μMe)2AlCl2 (IV)). The activation energy of ethylene insertion into the Fe[BOND]Me bond of these complexes has been calculated. It was found that the heat of π-complex formation increases with increasing of polarization extent in the order II < III < IV. Activation energy of the insertion of coordinated ethylene into Fe[BOND]Me bond decreases in the same order: II > III > IV.
Cite:
Zakharov I.I.
, Zakharov V.A.
A DFT Quantum-Chemical Study of the Structure of Precursors and Active Sites of Catalyst Based on 2,6-Bis(imino)pyridyl Fe(II) Complexes
Macromolecular Theory and Simulations. 2004. V.13. N7. P.583-591. DOI: 10.1002/mats.200400007 WOS Scopus РИНЦ
A DFT Quantum-Chemical Study of the Structure of Precursors and Active Sites of Catalyst Based on 2,6-Bis(imino)pyridyl Fe(II) Complexes
Macromolecular Theory and Simulations. 2004. V.13. N7. P.583-591. DOI: 10.1002/mats.200400007 WOS Scopus РИНЦ
Dates:
Published online: | Mar 12, 2003 |
Submitted: | Jan 22, 2004 |
Accepted: | Jun 15, 2004 |
Published print: | Aug 30, 2004 |
Identifiers:
Web of science | WOS:000223822400001 |
Scopus | 2-s2.0-4644325752 |
Elibrary | 13461685 |
Chemical Abstracts | 2004:767878 |
Chemical Abstracts (print) | 141:395873 |
OpenAlex | W2092108679 |