Catalysis transition metal compounds

The performance of VASP for alloys and compounds has been illustrated at three examples The calculation of the properties of cobalt dislicide demonstrates that even for a transition-metal compound perfect agreement with all-electron calculations may be achieved at much lower computational effort, and that elastic and dynamic properties may be predicted accurately even for metallic systems with rather long-range interactions. Applications to surface-problems have been described at the example of the. 3C-SiC(100) surface. Surface physics and catalysis will be a. particularly important field for the application of VASP, recent work extends to processes as complex as the adsorption of thiopene molecules on the surface of transition-metal sulfides[55]. Finally, the efficiciency of VASP for studying complex melts has been illustrate for crystalline and molten Zintl-phases of alkali-group V alloys. 

Optical induction in organo-transition metal compounds and asymmetric catalysis. H. Brunner, Acc. Chem. Res., 1979,12, 250-257 (85). 

Brunner H. Right or Left in Chemistry - Enantioselective Catalysis With Transition Metal Compounds Quim. Nova 1995 18 603 07... 

Brunner H. Right or Left-that is the Question-Enantioselective Catalysis with Transition Metal Compounds in Adv. Catal. Des., Proc. Workshop, 2nd. 1993 245, Ed. Graziani M., Rao C. N. R., Pb. Wordl Sci. Singapore... 

Brunner, H. Zettlmeier, W. Handbook of Enantioselective Catalysis with Transition Metal Compounds VCH Wein-heim, Germany, 1993 Vols. I and II. 

Many transition metal compounds with a high oxidation state are strong oxidants and are frequently used in synthetic organic chemistry. These principles of catalysis using such a class of metal complexes have been applied with success to the electrooxidation of organics, the electrode serving to regenerate the oxidant in the presence of substrates. 

Topsjzfe, H. in "Surface Properties and Catalysis by Non-Metals Oxides, Sulfides, and other Transition Metal Compounds", Bonnelle, J.P., et al., Ed. D. Reidel Publishing Company,... 

The electron density in transition metal complexes is of unusual interest. The chemistry of transition metal compounds is of relevance for catalysis, for solid-state properties, and for a large number of key biological processes. The importance of transition-metal-based materials needs no further mention after the discovery of the high-Tc superconducting cuprates, the properties of which depend critically on the electronic structure in the CuOz planes. 

Correlations between catalytic activity and a variety of bulk properties of semiconductors have been reported (i) the average band gap of III-V and II-VI semiconductors and activity towards hydrogenation of isopropanol (ii) enthalpy of oxides and their activity towards oxidation of propylene and (iii) number of d-electrons (and crystal field stabilization energy) or 3rf-metal oxides and their activity towards N2O decomposition. The last correlation, due to Dowden (1972), is important since it provides a connection between heterogeneous catalysis and coordination chemistry of transition-metal compounds. A correlation between the catalytic activity of transition-metal sulphides towards hydrodesulphurization of aromatic compounds and the position of the transition metal in the periodic table has been made by Whittingham ... 

Among transition-metal compounds that are effective for metal carbene transformations, those of Cu and Rh have received the most attention [7-10]. Cu catalysis for reactions of diazo compounds with olefins has been known for more than 90 years [11], but the first report of Rh catalysis, in the form of dirhodium(II) tetraacetate, has been recent [12], Although metal carbene intermediates with catalytically active Cu or Rh compounds have not yet been observed, those... 

Phosphine—Congresses. 2. Catalysis—Congresses. 3. Legands—Congresses. 4. Transition metal compounds—Congresses. 5. Complex compounds—Congresses. 

Klaus H. Theopold was born in Berlin, studied at the Universitat Hamburg for his Vordiplom in 1977, and at UC Berkeley, where he obtained his PhD in 1982 under the direction of Professor R. G. Bergman. After spending a year as postdoctoral fellow in the laboratory of Professor R. R. Schrock at MIT, he began his independent career in 1983 as an Assistant Professor at Cornell University. In 1990 he moved to the University of Delaware, where he is currently Professor of Chemistry. His scientific interests encompass synthetic and mechanistic studies of transition metal compounds, in particular paramagnetic organometal-lics, polymerization catalysis, and coordination compounds relevant to the activation of O2. 

The impact of Ziegler-Natta catalysis was enormous. The combination of TiCL as a transition metal compound with Et3Al as a main group metal compound opened the possibility for transmetallation. This is one of the most important unit reactions in transition metal-catalysed reactions. Also, production of isotactic polypropylene is a harbinger of stereocontrolled reactions catalysed by transition metal complexes, leading finally to asymmetric catalysis. 

Cassar, L., Eaton, Ph. E., Halpern, J. Catalysis of Symmetry Restricted Reactions by Transition Metal Compounds. J. Am. Chem. Soc. 92, 3515 (1970). 

H. Brunner, W. Zettlmeier, Handbook of Enantioselective Catalysis with Transition Metal Compounds, Vol. II, VCH, Weinheim, 1993 J. Holz, M. Quirmbach, A. Borner, Synthesis 1997, 983-1006 M. Ohff, J. Holz, M. Quirmbach, A. Borner, Synthesis 1998, 1391-1415. 

In heterogeneous catalysis, transition metal nanoparticles are supported on different substrates and are utilized as catalysts for different reactions [57], such as hydrogenations and enantioselective synthesis of organic compounds [58], oxidations and epoxidations [59], and reduction and decomposition [57],... 

Boreskov (18) has proposed a model for transition metal compounds in which the rate of oxidation is assumed to be determined by the rate of electron transfer between oxygen and the transition metal ion. This process is further assumed to be facilitated with increasing degree of covalency of the metal-oxygen bond. Thus the more covalent transition metal oxides are more active than the rather ionic metal ion-exchanged zeolites. The oxygen-bridged species as described above is considered to be more covalent in character, and hence more active for oxidation catalysis than the transition... 

For a review on enantioselective catalysis with transition metal compounds, see H. Brunner, Quim. Nova, 1995,18, 603. 

Asymmetric Synthesis by Homogeneous Catalysis Metal Vapor Synthesis of Transition Metal Compounds Metathesis Polymerization Processes by Homogeneous Catalysis Oligomerization Polymerization by Homogeneous Catalysis Organic Synthesis Using Metal-mediated Metathesis Reactions Titanium Inorganic Coordination Chemistry. 

For reviews see (a) Ojima I (ed) (1993) In Catalytic asymmetric synthesis. VCH, New York (b) Noyori R (1994) In Asymmetric catalysis in organic synthesis. WUey, New York (c) Brunner H, Zettimeier W (1993) In Handbook of enantioselective catalysis with transition metal compounds. VCH, Weinheim (d) Jacobsen EN, Pfaltz A, Yamamoto H (eds) (1999) In Comprehensive asymmetric catalysis. Springer, Berlin Heidelberg New York... 

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