Dynamics of the interaction of vapor-deposited copper with alkanethiolate monolayers: Bond insertion, complexation, and penetration pathways

Article Abstract:

The interaction of the vapor-deposited copper with -C[H.sub.3], -OH, -OC[H.sub.3], -COOH, and -C[O.sub.2]C[H.sub.3] terminated alkanethiolate self-assembled monolayers adsorbed on polycrystalline Au using time-of-flight secondary ion mass spectrometry and density functional theory calculations is investigated. For all the monolayers studied, the vapor-deposited copper penetrates through the self-assembled monolayers (SAM) to the Au/S interface.

Analytical Laboratory Instrument Manufacturing, Analytical instruments, Ion Mass Spectroscopy, Mass spectrometry, Copper compounds

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Theoretical study toward understanding the catalytic mechanism of pyruvate decarboxylase

Article Abstract:

Density functional calculations are employed to explore the mechanisms of all elementary reaction steps involved in the catalytic cycle of pyruvate decarboxylase (PDC). The calculations confirm that Glu51 is the most important residue in the formation of the ylide and the release of acetaldehyde through the proton relay between Glu51, N1', and 4'-amino group of thiamine diphosphate.

Decarboxylases, Pyruvates

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Theoretical study on the photophysical properties of hexapyrrolidine C(sub 60) adducts with T(sub h), D(sub 3), and S(sub 6) symmetries

Article Abstract:

The equilibrium geometries of three isomeric hexapyrrolidine C(sub 60) derivatives with T(sub h), D(sub 3), and S(sub 6) symmetries are optimized using the B3LYP method at the 6-31G* level. The results show that the geometrical parameters in the vicinity of the functionalized group have remarkable changes by comparison with the ones of the parent C(sub 60).

Carbon, Atomic properties

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