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

Volumn 13, Issue 7, 2004, Pages 583-591

  Zakharov, Ivan I ^a   Zakharov, Vladimir A ^a  

^a BORESKOV INSTITUTE OF CATALYSIS   (Russian Federation)

Author keywords

Active centers; Bis(imino)pyridyl iron(II) catalyst; Density functional theory (DFT); Ethylene polymerization; Quantum chemical calculations

Indexed keywords

ACTIVATION ENERGY; CARRIER CONCENTRATION; CATALYSTS; CHEMICAL BONDS; DESIGN FOR TESTABILITY; ETHYLENE; MOLECULAR STRUCTURE; QUANTUM THEORY;

CHARGE-NEUTRAL COMPLEX; CHARGE-NEUTRAL COMPLEXES; ETHYLENE INSERTION; QUANTUM-CHEMICAL CALCULATIONS;

IRON COMPOUNDS;

2,6 BIS(IMINO)PYRIDYL IRON COMPLEX; ETHYLENE; LEWIS ACID; PYRIDINE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CATALYST; CHEMICAL STRUCTURE; COMPLEX FORMATION; DENSITY; DENSITY FUNCTIONAL THEORY; DEUTERON NUCLEAR MAGNETIC RESONANCE; ENZYME ACTIVE SITE; POLARIZATION; POLYMERIZATION; PROTON NUCLEAR MAGNETIC RESONANCE; QUANTUM CHEMISTRY; STRUCTURE ANALYSIS;

EID: 4644325752     PISSN: 10221344     EISSN: None     Source Type: Journal    
DOI: 10.1002/mats.200400007     Document Type: Article

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