Abstract
Adsorption of pyridine on Lewis acid sites of microcrystalline γ-alumina was studied by quantum chemical cluster model approach at B3LYP and HF/6-31++G(d,p) levels of theory considering both the standard and the counterpoise-corrected potential energy surfaces (PESs). Harmonic vibrational frequency shifts of pyridine ν 8 and ν 19 internal mode components calculated at both levels of theory seem to excellently reproduce the experimental observations, the results for standard and counterpoise-corrected PESs being essentially identical. The interaction energies of pyridine with various clusters representing microcrystalline γ-Al 2O 3 were also calculated and the natural bond orbital and atoms in molecules analyses were performed.
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