2005
DOI: 10.1021/jp040524b
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Abstract: The interactions of pyridine and 4,4'-bipyridine with the Lewis acid sites of alumina surfaces are investigated using ab initio and density functional calculations. Four cluster models of different sizes and shapes are chosen to represent the Lewis acid sites: three hydrogenated clusters Al(OH)(3), Al(4)O(9)H(6), and Al(10)O(21)H(12) and one non-hydrogenated cluster Al(4)O(6). The Hartree-Fock (HF) and B3LYP approaches with two basis sets 6-31G and 6-31+G are used to calculate the geometries, the electronic st… Show more

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Cited by 28 publications
(14 citation statements)
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“…In order to understand structural transition in MOF‐508, we primarily recorded the Raman and IR spectrum of MOF‐508a. Figure shows the Raman spectrum of MOF‐508a, with the corresponding band assignments in Table . Experimental and calculated IR spectra are presented in Figs S7 and S8 followed by the band assignments in Table S2.…”
Section: Resultsmentioning
confidence: 99%
“…In order to understand structural transition in MOF‐508, we primarily recorded the Raman and IR spectrum of MOF‐508a. Figure shows the Raman spectrum of MOF‐508a, with the corresponding band assignments in Table . Experimental and calculated IR spectra are presented in Figs S7 and S8 followed by the band assignments in Table S2.…”
Section: Resultsmentioning
confidence: 99%
“…3). The most evident band distinguishing molecular pyridine on strong Lewis acid sites is at 1450 cm −1 similar to alumina and silica-alumina [31,32] while pyridinium ions give rise to the characteristic band at 1545 cm −1 with both forms of adsorption contributing to the intensity at 1490 cm −1 [33]. In addition to this qualitative assessment, coupling to a gravimetric balance permitted the total acidity to be assessed (Table 1) along with the individual contributions due to adsorption on the different acid sites when coupling balance and FTIR data.…”
Section: Characterizationmentioning
confidence: 98%
“…More specifically, in solution, the ν 1 mode is shifted at increasingly higher frequencies upon hydrogen-bonding with water (1002 cm −1 ), protonation by a Brønsted acid (1010 cm −1 ), and formation of a complex with a Lewis acid (1019 cm −1 ). These measurable shifts, originating from changes in geometry and the direct effect of the ligand on the force constant, can thus be exploited to distinguish the different interactions of pyridine with its environment [45,46].…”
Section: Resultsmentioning
confidence: 99%