Quantum chemical study of the inhibitive properties of 2-pyridyl-azoles

Article Abstract:

A simple charge transfer model is derived for donation and back-donation in order to describe the inhibitive capacity of the four 2-pyridyl-1,3-azole and 2-pyridyl-azolo-[4,5-b]pyridine compounds when they interact with the metal surface. The local analysis with Hirshfeld condensed Fukui functions, and local Fukui functions, has provided further insights into the donation and back-donation mechanism.

Azo compounds, Chemical properties

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Bronsted and Lewis acidity of the BF(sub 3)/Gamma-Al2O3 alkylation catalyst as revealed by solid-state NMR spectroscopy and DFT quantum chemical calculations

Article Abstract:

Multinuclear solid-state NMR techniques and DFT quantum chemical calculations were employed to investigate the detailed structure of acid sites on the BF(sub 3)/Gamma-Al2O3 alkylation catalyst. DFT calculations revealed the detailed structure of various acid sites formed on the BF(sub 3)/Gamma-Al2O3 catalyst and the interaction of probe molecules with these sites.

Usage, Chemical reactions, Density functionals, Density functional theory

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Solvent-free preparation of nanosized sulfated zirconia with Bronsted acidic sites from a simple calculation

Article Abstract:

Nanosized sulfated zirconia with Bronsted acidic sites are prepared by a simple calcination in the absence of any solvent. Catalytic tests show that the nanosized sulfated zirconia exhibits much higher activity than conventional sulfated zirconia in catalytic esterification of cyclohexanol with acetic acid.

China, Observations, Acid-base chemistry, Zirconium oxide

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