Valence Charge Concentrations, Electron Delocalization and β-Agostic Bonding in d0 Metal Alkyl Complexes

Chemistry - A European Journal

Volumn 9, Issue 24, 2003, Pages 6057-6070

  Scherer, Wolfgang ^a   Sirsch, Peter ^a   Shorokhov, Dmitry ^a   Tafipolsky, Maxim ^a   McGrady, G Sean ^b   Gullo, Emanuel ^c  

^a UNIVERSITY OF AUGSBURG   (Germany)

^b UNIVERSITY OF NEW BRUNSWICK   (Canada)

^c KING'S COLLEGE LONDON   (United Kingdom)

Author keywords

Agostic interactions; Charge concentrations; Charge density analysis; Delocalization; Transition metals

Indexed keywords

ACIDITY; CHEMICAL ACTIVATION; CHEMICAL BONDS; ELECTRONS; PROBABILITY DENSITY FUNCTION; TOPOLOGY; X RAY DIFFRACTION ANALYSIS;

CHARGE CONCENTRATION (CC); COVALENT BONDS;

COMPLEXATION;

LEWIS ACID; METAL COMPLEX;

ARTICLE; CALCULATION; CHEMICAL BOND; CHEMICAL COMPOSITION; CONCENTRATION (PARAMETERS); DENSITY; ELECTRON TRANSPORT; MODEL; REACTION ANALYSIS; THEORY; X RAY DIFFRACTION;

EID: 0346101636     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/chem.200304909     Document Type: Article

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102. - (See, for example: a) ref. [4c]; b) G. S. McGrady, A. J. Downs, N. C. Bednall, D. C. McKean, W. Thiel, V. Jonas, G. Frenking, W. Scherer, J. Phys. Chem. A 1997, 101, 1951-1968; c) S. Kleinhenz, K. Seppelt, Chem. Eur. J. 1999, 5, 3573-3580.) Hence, the distinction between pure σ-donor and σ-donor/π-donor ligands does not appear to be crucial to the manipulation of agostic interactions in early transition metal alkyl complexes: both types of ligand weaken the agostic interaction of a C-H group in trans-position.
103. - (See, for example: a) ref. [4c]; b) G. S. McGrady, A. J. Downs, N. C. Bednall, D. C. McKean, W. Thiel, V. Jonas, G. Frenking, W. Scherer, J. Phys. Chem. A 1997, 101, 1951-1968; c) S. Kleinhenz, K. Seppelt, Chem. Eur. J. 1999, 5, 3573-3580.) Hence, the distinction between pure σ-donor and σ-donor/π-donor ligands does not appear to be crucial to the manipulation of agostic interactions in early transition metal alkyl complexes: both types of ligand weaken the agostic interaction of a C-H group in trans-position.
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