Pd-Mediated Activation of Molecular Oxygen in a Nonpolar Medium

The mechanism for direct insertion of O2 in a toluene-solvated palladium−hydride bond (avoiding palladium zero) has been elucidated using quantum mechanics (B3LYP/LACVP** with the PBF polarizable continuum solvent model) for PdII((−)-sparteine)(Cl)(H) and the model compound PdII(bipyridine)(Cl)(H)....

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Veröffentlicht in:	Journal of the American Chemical Society 2005-09, Vol.127 (38), p.13172-13179
Hauptverfasser:	Keith, Jason M, Nielsen, Robert J, Oxgaard, Jonas, Goddard, William A
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemistry Computer Simulation Crystallography, X-Ray Exact sciences and technology Hydrogen Bonding Inorganic chemistry and origins of life Kinetics and mechanism of reactions Ligands Models, Chemical Models, Molecular Molecular Structure Organometallic Compounds - chemistry Oxygen - chemistry Palladium - chemistry
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