DFT modeling of a methane-to-methanol catalytic cycle via Group 6 organometallics: The role of metal in determining the mode of C–H activation

[Display omitted] ► [EpCr(CO)O] 2+ is the most promising among the 12 Group 6 systems modeled. ► The preferred C–H activation path depends changes with changes in the metal. ► The order of energy impact is metal > supporting ligand > co-ligand. Computational modeling of Group 6 complexes of th...

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Veröffentlicht in:	Computational and theoretical chemistry 2012-01, Vol.980 (C), p.133-137
Hauptverfasser:	Carsch, Kurtis M., Cundari, Thomas R.
Format:	Artikel
Sprache:	eng
Schlagworte:	[2 + 2] Addition catalysis (homogeneous), catalysis (heterogeneous), bio-inspired, hydrogen and fuel cells, materials and chemistry by design, synthesis (novel materials) C–H activation Hydrogen atom abstraction Methane-to-methanol catalysis Organometallics Oxy-insertion
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