Theoretical studies oxidation

These bands are in good accord with the calculated spectra for the oxides. Theoretical studies of the oxides aimed at the determination of electronic structures. They tried to determine whether these species are diradicals or not (Eq. 23). 

Stampfl C and Scheffler M 1997 Anomalous behavior of Ru for catalytic oxidation a theoretical study of the catalytic reaction CO+1/2 O2 to CO2 Phys. Rev. Lett. 78 1500... 

Experimental (NMR and IR) and theoretical studies of the conformations of a 1,2,5-thiadiazole 5-oxide have also been performed (99MI2). 

Particularly in theoretical studies of corrosion processes, it has been useful to measure the progress of corrosion in terms of the rate or extent of consumption of oxygen in the corrosion reactions. This technique has been very useful in following the progress of wet corrosion or of oxidation in its initial stages... 

Electrodes of conductive metallic oxides, in Studies in Physical and Theoretical Chemistry, S. Trasatti, ed. Elsevier Scientific Publishing Company, Amsterdam (1980), pp. 123-125. 

Spectroscopic, and Theoretical Studies on MoleculEu- Phosphorus Oxides and Oxide Sulfides J. Clade, F. Frick, and M. Jansen... 

One-electron oxidation of the vinylidene complex transforms it from an Fe=C axially symmetric Fe(ll) carbene to an Fe(lll) complex where the vinylidene carbon bridges between iron and a pyrrole nitrogen. Cobalt and nickel porphyrin carbene complexes adopt this latter structure, with the carbene fragment formally inserted into the metal-nitrogen bond. The difference between the two types of metalloporphyrin carbene, and the conversion of one type to the other by oxidation in the case of iron, has been considered in a theoretical study. The comparison is especially interesting for the iron(ll) and cobalt(lll) carbene complexes Fe(Por)CR2 and Co(Por)(CR2) which both contain metal centers yet adopt... 

This year s literature has been characterized by an increasing number of papers devoted to theoretical studies of the bonding in phosphine oxides and related compounds, and these are discussed in Section 1. The chemical aspects of phosphine oxides have not shown any major new developments over the past year, and, once again, these have been sub-divided into sections on the preparation and on the reactions of phosphine oxides. 

Trzcinskabancroft, B., Knachel, H., Dudis, D., Delord, T.J. and Marler, D.O. (1985) Experimental And Theoretical-Studies Of Dinudear Gold(I) And Gold(II) Phosphorus Ylide Complexes - Oxidative Addition, Halide Exchange, And Structural-Properties Including The Crystal And Molecular-Structures Of [Au (CH2)2PPh2]2 And [Au(CH2)2PPh2]2(CH3) Bri. Journal of the American Chemical Society, 107(24), 6908-6915. 

Skokov, S. Kazakov, A. Dryer, F. L. A theoretical study of oxidation of phenoxy and benzyl radicals by H02. Fourth Joint Meeting of the U.S. Sections of the Combustion Institute, Philadelphia, PA, March 20-23, 2005. 

The issue of regioselectivity in oxidations of a-tocopherol-type antioxidants— being an open question for more than 70 years—was recently clarified by a combined experimental and theoretical study.38 The approach was based on measuring the ratio between the down-o-QM and up-o-QM products obtained upon oxidation of 10 different a-tocopherol-type antioxidants (1, 15a-i), which carried differently sized alicycles (Fig. 6.13). Thus, in these compounds the electronic effects were kept... 

Deng, L., Ziegler, T., 1997, Theoretical Study of the Oxidation of Alcohols to Aldehyde by d° Transition-Metal-Oxo Complexes Combined Approach Based on Density Functional Theory and die Intrinsic Reaction Coordinate Method , Organometallics, 16, 716. 

Deubel, D. V., Frenking, G., 1999, Are there Metal Oxides that Prefer a [2+2] Addition over a [3+2] Addition to Olefins Theoretical Study of the Reaction Mechanism of LRe03 Addition (L = O", Cl, Cp) to Ethylene , 7. Am. 

Reflecting similar developments throughout organic chemistry there has been a notable increase this year in the number of theoretical studies of ylides and their reactions. Methods of olefin synthesis involving phosphine oxides are discussed in Chapter 3. 

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