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The factors controlling the transition metal catalyzed σ-bond (including H-H, C-H and C-C) activation and formation, the fundamental steps of many chemical transformations, were analyzed. It was demonstrated that in the mono-nuclear transition metal systems the (1) availability of the lower lying s1dn–1 and s0dn states of the transition metal atoms, and (2) nature of the ligands facilitating the reduction...
Many σ-bond activation reactions are classified into two main categories, oxidative addition and metathesis, except for several examples. Important orbital interactions and electronic process in the oxidative addition are discussed first. Also, the characteristic features of the transition state are reviewed in several typical oxidative addition reactions of H2, CH4, SiH4, C2H6, and SiH3CH3. The significant...
The asymmetric dihydroxylation of olefins by osmium tetroxide is one of the most useful reactions in organic synthesis. Apart from the enormous experimental work, an extensive theoretical effort has been applied to study this reaction. A vast number of computational methods like QM, MM, Q2MM, QM/MM, and those commonly applied to enzymatic studies like docking, Molecular Dynamics (MD) and Genetic Algorithms...
Organometallacyclic compounds have been suggested as intermediates in several transition metal mediated oxidation reactions without direct experimental evidence for such species. In this work, we review theoretical studies of the last decade aiming to clarify whether the reactions proceed via formation of organometallacyclic species.
In the present account we address two aspects of the polymerization processes catalyzed by the late-transition-metal complexes: (i) influence of the catalyst structure and the reaction conditions (temperature and olefin pressure) on the polyolefin microstructure; (ii) co-polymerization of αins with oxygen-containing monomers. Gradient corrected DFT has been used to determine the energetics and the...
The transition-metal-catalyzed cyclooligomerization of 1,3-dienes and the co-oligomerization of 1,3-dienes and alkenes, that involve the stereoselective formation of carbon-carbon bonds, are of great interest from both a scientific as well as an industrial point of view. In this account a theoretical well founded, comprehensive mechanistic view of the [Ni0]-catalyzed co-oligomerization of 1,3-butadiene...
The correct description of the weak interaction between small molecules and oxide surfaces is still a challenge for theory. In the present review, the current status of the cluster approach to the calculation of adsorption geometries and energies by means of quantum-chemical ab initio methods is discussed. In the first part, the physical and chemical contributions to the bonding mechanism are briefly...
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