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.

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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.

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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.

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