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

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dc.contributor.authorJumras Limtrakulen_US
dc.contributor.authorSupa Hannongbuaen_US
dc.contributor.otherMahidol Universityen_US
dc.date.accessioned2018-08-10T08:54:14Z
dc.date.available2018-08-10T08:54:14Z
dc.date.issued1993-03-11en_US
dc.description.abstractThe 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.en_US
dc.identifier.citationJournal of Molecular Structure: THEOCHEM. Vol.280, No.1 (1993), 139-145en_US
dc.identifier.doi10.1016/0166-1280(93)87104-Len_US
dc.identifier.issn01661280en_US
dc.identifier.other2-s2.0-0006231349en_US
dc.identifier.urihttps://repository.li.mahidol.ac.th/handle/20.500.14594/22535
dc.rightsMahidol Universityen_US
dc.rights.holderSCOPUSen_US
dc.source.urihttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=0006231349&origin=inwarden_US
dc.subjectBiochemistry, Genetics and Molecular Biologyen_US
dc.subjectChemistryen_US
dc.subjectPhysics and Astronomyen_US
dc.titleCatalytic properties of a free hydroxyl on a silica, a zeolite, and modified zeolites: quantum-chemical model calculationsen_US
dc.typeArticleen_US
dspace.entity.typePublication
mu.datasource.scopushttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=0006231349&origin=inwarden_US

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