Density functional studies of weak base interactions with hydroxyl groups: models for adsorption complexes of weak bases in microporous materials

Article Abstract:

The vibrational frequencies and interaction energies of several intermolecular complexes were investigated using density functional theory calculations based on the BLYP and Becke3LYP models. To this end, the interaction of weak bases with acidic hydroxyl groups in microporous materials was modeled. Calculated vibrational frequencies, interaction energies and vibrational frequency shifts were compared with experimental results and were found to be consistent with experimental determinations for nitrogen, ethene and acetylene interactions.

Usage, Binding sites (Biochemistry), Active sites (Biochemistry), Acid-base chemistry, Adsorption, Density functionals, Density functional theory, Catalysis, Vibrational spectra

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A wave packet model for electron transfer and its implications for the semiconductor-liquid interface

Article Abstract:

An investigation into the usefulness of various models which are used to examine semiconductor-liquid interface electron transfer is analysed.

Research and Development in the Physical, Engineering, and Life Sciences, Chemistry, Oxidation-reduction reaction, Oxidation-reduction reactions, Chemistry, Physical and theoretical, Physical chemistry

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