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|Title:||Catalytic properties of a free hydroxyl on a silica, a zeolite, and modified zeolites: quantum-chemical model calculations|
|Keywords:||Biochemistry, Genetics and Molecular Biology;Chemistry;Physics and Astronomy|
|Citation:||Journal of Molecular Structure: THEOCHEM. Vol.280, No.1 (1993), 139-145|
|Abstract:||The catalytic properties of a free hydroxyl on silica, a zeolite and modified zeolites have been investigated within the framework of the ab initio self-consistent field method. Full optimization of structures has been carried out at DZ, DZP and TZ2P levels of theory; electron correlation contributions were estimated using the MP2 method. On the basis of the charges on the hydroxyl proton, OH bond distance, OH stretching frequencies and the energetics of complexation, the Brønsted acidity of the hydroxyls resulted in the following order: SiOH < SiOHB < SiOHGa < SiOHAl . © 1993.|
|Appears in Collections:||Scopus 1991-2000|
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