Displacement of H3CB(C6F5)3- anions from zirconocene methyl cations by neutral ligand molecules: Equilibria, kinetics, and mechanisms

Organometallics

Volumn 21, Issue 3, 2002, Pages 473-483

  Schaper, Frank ^a   Geyer, Armin ^a   Brintzinger, Hans H ^a  

^a UNIVERSITY OF KONSTANZ   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY (DFT); LIGANDS;

ALKALINITY; ASSOCIATION REACTIONS; COMPLEXATION; COORDINATION REACTIONS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; POLYMERIZATION; POSITIVE IONS; RATE CONSTANTS; STEREOCHEMISTRY; SUBSTITUTION REACTIONS; ZIRCONIUM COMPOUNDS;

ORGANOMETALLICS;

EID: 0000410376     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om010671l     Document Type: Article

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77. -.
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94. 2 ligand (see ref 15b). As reported in these cases as well as in previous calculations on cationic alkyl zirconocene complexes (see refs 8a,b,d), the olefin is found to be unsymmetrically bound.
95. - anion to the metal center is followed by dissociation of the olefin ligand or by its insertion into the zirconiummethyl bond; finally fluoride is abstracted from the anion.
96. 3 fragment pointing to the outside of the complex, i.e., with the ortho-fluorine in the lateral or the para-fluorine in the central coordination site, is more stable by 1-2 kJ/mol (see Supporting Information).
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