Assessment of the Electronic Factors Determining the Thermodynamics of "Oxidative Addition" of C-H and N-H Bonds to Ir(I) Complexes.

A study of electronic factors governing the thermodynamics of C-H and N-H bond addition to Ir(I) complexes was conducted. DFT calculations were performed on an extensive series of trans-(PH)IrXL complexes (L = NH and CO; X = various monodentate ligands) to parametrize the relative σ- and π-donating/...

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Publicado en:	Journal of the American Chemical Society Vol. 138; no. 1; pp. 149 - 164
Autores principales:	Wang, David Y., Choliy, Yuriy, Haibac, Michael C., Hartwig, John F., Krogh-Jespersen, Karsten, Goldman, Alan S.
Formato:	Artículo
Publicado:	American Chemical Society 1/13/2016
Materias:	Carbon-hydrogen bonds Thermodynamics Density functional theory Methane analysis Regression analysis Ligands (Chemistry)
Acceso en línea:	Ver este registro en EBSCOhost