Ab initio simulation of the grafting of phenylacetylene on hydrogenated surfaces of crystalline silicon catalyzed by a Lewis acid

Article Abstract:

The grafting mechanism of phenylacetylene, a prototypical alkyne, on the hydrogenated surfaces of crystalline silicon, catalyzed by a Lewis acid (AlCl (sub 3)) is studied on basis of ab initio Car-Parrinello simulations. It is found that the transition state covers a large area of the crystalline surface, which may lead to making grafting process self-limiting on a flat crystalline surface.

Analysis, Ultraviolet radiation, Optical properties, Acetylene, Properties, Structure, Phenyl compounds

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The amplitude reduction factor and the cumulant expansion method: crucial factors in the structural analysis of alkoxide precursors in solution

Article Abstract:

The transition-metal alkoxide yttrium 2-methodyethoxide Y[(OEtOMe).sub.3] in solution is studied as a model system of the large class of alkoxide precursors used in the sol-gel process. The studies provide insight into the amplitude reduction factor and the cumulant expansion coefficient, crucial for structural analysis of alkoxide precursors in solution.

Spectrum analysis, Spectroscopy, Transition metal compounds

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Hydrides in liquid chloroaluminates

Article Abstract:

Infrared spectroscopy has shown that Ca[H.sub.2] in liquid 1-ethyl-3-methyl-1H-imidazolium chloroaluminates has reduced the cation in Lewis basic systems. It does not affect the neutral salt and forms Al[Cl.sub.3][H.sup.-] and allanes in Lewis acidic systems.

Infrared spectroscopy, Hydrides

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