Can Contemporary Density Functional Theory Predict Energy Spans in Molecular Catalysis Accurately Enough To Be Applicable for in Silico Catalyst Design? A Computational/Experimental Case Study for the Ruthenium-Catalyzed Hydrogenation of Olefins.

The catalytic hydrogenation of cyclohexene and 1-methylcyclohexene is investigated experimentally and by means of density functional theory (DFT) computations using novel ruthenium Xantphos (4,5-bis(diphenylphosphino)-9,9-dimethylxanthene) and Xantphos (4,5-bis(dicyclohexylphosphino)-9,9-dimethylxan...

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Publicado en:	Journal of the American Chemical Society Vol. 138; no. 1; pp. 433 - 444
Autores principales:	Rohmann, Kai, Hölscher, Markus, Leitner, Walter
Formato:	Artículo
Publicado:	American Chemical Society 1/13/2016
Materias:	Density functional theory Ruthenium catalysts Hydrogenation Alkenes Cyclohexene Gibbs' equation
Acceso en línea:	Ver este registro en EBSCOhost