Titlebook: Computational Modeling of Homogeneous Catalysis; Feliu Maseras,Agustí Lledós Book 2002 Springer Science+Business Media Dordrecht 2002 Ion.

fructose

Olefin Polymerization by Early Transition Metal Catalysts,homogeneous catalysts based on early transition metals. Particular attention will be devoted to biscyclopentadienyl and monocyclopentadienylamido-based catalysts. Beside the coverage of literature data, the performances of various pure and hybrid density functional theory (DFT) approaches, and of cl

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The Key Steps in Olefin Polymerization Catalyzed by Late Transition Metals, first part how bulky Ar and R groups can be used to enhance chain growth and suppress chain termination for this type of catalyst. The second part concentrates on the ability of bis-imine catalysts to produce branched polymers and the way in which the branching can be controlled by changing the sub

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Hydrogenation of Carbon Dioxide,alytic cycle, such as insertion of carbon dioxide into the metal-hydride bond, reductive elimination of formic acid, and metathesis of the transition-metal formate intermediate with a dihydrogen molecule are discussed, based on recent theoretical works. Theoretically evaluated energy changes are com

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Catalytic Enantioselective Hydrogenation of Alkenes,on of prochiral enamides. Extensive computations and comparison with detailed mechanistic studies demonstrate that major features of the catalytic mechanism are reproduced by computation. These features include (1) relative stabilities of diastereomeric catalyst-enamide adducts (2) the anti “l(fā)ock-an

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Rhodium Diphosphine Hydroformylation, methods with phosphines modeled as . were able to provide a general picture of the complicated reaction cycle, but could not tackle more delicate issues as regioselectivity and enantioselectivity. The modeling of real-world phosphines with hybrid quantum mechanics/molecular mechanics (QM/MM) method

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Olefin Dihydroxylation,or mechanistic proposals, the so called [2+2] and [3+2] pathways, supported by different experimental evidences. Theoretical calculations have been essential in solving this controversy, and their contribution is summarized here, with special emphasis on the results with the two most common oxidants

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