Publication:
Catalytic properties of a free hydroxyl on a silica, a zeolite, and modified zeolites: quantum-chemical model calculations

1

Issued Date

1993-03-11

Resource Type

Article

ISSN

01661280

DOI

10.1016/0166-1280(93)87104-L

Other identifier(s)

2-s2.0-0006231349

Rights

Mahidol University

Rights Holder(s)

SCOPUS

Bibliographic Citation

Journal of Molecular Structure: THEOCHEM. Vol.280, No.1 (1993), 139-145

Suggested Citation

Jumras Limtrakul, Supa Hannongbua Catalytic properties of a free hydroxyl on a silica, a zeolite, and modified zeolites: quantum-chemical model calculations. Journal of Molecular Structure: THEOCHEM. Vol.280, No.1 (1993), 139-145. doi:10.1016/0166-1280(93)87104-L Retrieved from: https://repository.li.mahidol.ac.th/handle/123456789/22535

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Title

Catalytic properties of a free hydroxyl on a silica, a zeolite, and modified zeolites: quantum-chemical model calculations

Author(s)

Jumras Limtrakul
 Supa Hannongbua

Other Contributor(s)

Mahidol University

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.

Keyword(s)

Biochemistry, Genetics and Molecular Biology
 Chemistry
 Physics and Astronomy

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URI

https://repository.li.mahidol.ac.th/handle/123456789/22535

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Scopus 1991-2000