Electrochemical methoxylation of an HF-etched porous silicon surface

Article Abstract:

A porous silicon (PS) surface that have been electrochemically methoxylated using an anhydrous methanol etch and the resulting changes of the photolumiescent emission (PL) from the surface were examined within the structure of the silanone-based silicon oxyhydride fluorophors and in their methylated forms. The structure of the the low-lying triplet-singlet electronic states of some oxyhydrides was also considered. The observed PL for PS and its methoxylated counterpart were found to correlate well with the predicted molecular electronic transitions.

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Time-dependent density functional theory predictions of the vertical excitation energies of silanones as models for the excitation process in porous silicon

Article Abstract:

Vertical excitation energies were predicted by performing time-dependent density functional theory calculations with a proper treatment of the asymptotic form of the exchange-correlation potential on R(R')Si=O. Lower vertical excitation energies are found and there is a possibility of vertical excitation of the lone chromophore for all types of substituents.

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Computational insights into the chemical structures and mechanism of the chromogenic and neurotoxic effects of aromatic gamma-diketones

Article Abstract:

Chromogenic properties of various candidate structures has been calculated using density functional theory. Results indicate that isoindole monomers should not exhibit color, whereas isoindole derivative dimers should be colored.

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