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

Nucleate

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Hydrogenation of Carbon Dioxide,metal formate intermediate with a dihydrogen molecule are discussed, based on recent theoretical works. Theoretically evaluated energy changes are compared among several possible catalytic cycles, and the most plausible reaction mechanism is proposed. Characteristic features of the catalytic cycle and elementary processes are also discussed.

上釉彩

歡樂東方

切割

Olefin Polymerization by Early Transition Metal Catalysts, discussed with a series of single point MP2 calculations. In the final sections we report about the origin of the regio- and stereoselectivity in the propene insertion with biscyclopentadienyl-based catalysts.

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Enantioselective Hydrosilylation by Chiral Pd Based Homogeneous Catalysts with First-Principles and ligand to the . of the substrate. The nature of the regiospecificity and enantioselectivity of the catalysis has been established. In both cases the formation of a . intermediate plays a crucial role. The mechanistic detail afforded by the computational study provides a framework for rationalligand

Resistance

,The N≡N Triple Bond Activation by Transition Metal Complexes, second . molecule to complex . (the addition of the first . to .) take place with a 19.5 kcal/mol barrier, which is 1.2 kcal/mol smaller than that for the first . addition reaction. Since the addition of the first . molecule to . is known to occur at laboratory conditions, one predicts that the add

Encumber

Renée: Chronicle of a misspent life discussed with a series of single point MP2 calculations. In the final sections we report about the origin of the regio- and stereoselectivity in the propene insertion with biscyclopentadienyl-based catalysts.

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