Title of article :
Adsorption of pyridine on the Lewis acid sites of microcrystalline γ-alumina: a quantum chemical cluster model study
Author/Authors :
Pejov، نويسنده , , Ljup?o and Skapin، نويسنده , , Toma?، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2004
Pages :
9
From page :
453
To page :
461
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 ν8 and ν19 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-Al2O3 were also calculated and the natural bond orbital and atoms in molecules analyses were performed.
Journal title :
Chemical Physics Letters
Serial Year :
2004
Journal title :
Chemical Physics Letters
Record number :
1913742
Link To Document :
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