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Structure analysis of the novel microporous aluminophosphate IST-1 using synchrotron powder diffraction data and HETCOR MAS NMR

2003Journal article Restricted access
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dc.contributor.authorJordá, J. L.
dc.contributor.authorMcCusker, L. B.
dc.contributor.authorBaerlocher, C.
dc.contributor.authorMorais, C. M.
dc.contributor.authorRocha, J.
dc.contributor.authorFernandez, C.
dc.contributor.authorBorges, C.
dc.contributor.authorLourenço, J. P.
dc.contributor.authorRibeiro, M. F.
dc.contributor.authorGabelica, Z.
dc.date.accessioned2013-01-04T12:22:10Z
dc.date.available2013-01-04T12:22:10Z
dc.date.issued2003
dc.date.updated2013-01-03T10:21:12Z
dc.description.abstractA combination of advanced powder diffraction and NMR techniques have allowed the structure of the novel microporous aluminophosphate IST-1 (|(CH3NH2)4(CH3NHþ 3 )4(OH )4|½Al12P12O48 ) to be elucidated. The framework structure was determined in the non-centrosymmetric space group Pca21 (a ¼ 9:61523ð1Þ AA, b ¼ 8:67024ð1Þ AA, c ¼ 16:21957ð2Þ AA) from high-resolution synchrotron powder diffraction data using the program FOCUS. Extra framework species were then located on difference electron density maps. A hydroxyl group was found to bridge between two of the framework Al atoms, and one methylamine species, presumably protonated, could be located in the channels where it H-bonds to three framework oxygens. The most unusual feature of the structure is the second methylamine molecule, which bonds directly to a framework Al atom. The structure is entirely consistent with 31P and 27Al MAS NMR studies, which showed there to be three P (all 4-coordinate) and three Al (one 4-, one 5- and one 6-coordinate) sites, and with 13C MAS NMR, which showed there to be two different types of methylamine species in equal amounts. Assignment of the 31P, 27Al and 13C MAS NMR signals could be deduced from the crystallographic data,31P-27Al HETCOR spectra and ab initio calculations.por
dc.identifier.citationJordá, J. L.; McCusker, L. B.; Baerlocher, C.; Morais, C. M.; Rocha, J.; Fernandez, C.; Borges, C.; Lourenço, J. P.; Ribeiro, M.F.; Gabelica, Z. Structure analysis of the novel microporous aluminophosphate IST-1 using synchrotron powder diffraction data and HETCOR MAS NMR, Microporous and Mesoporous Materials, 65, 43-57, 2003.por
dc.identifier.issn1387-1811
dc.identifier.otherAUT: JLO01215;
dc.identifier.urihttp://hdl.handle.net/10400.1/2054
dc.language.isoengpor
dc.peerreviewedyespor
dc.publisherElsevierpor
dc.subjectAluminophosphatepor
dc.subjectFOCUSpor
dc.subjectMAS NMRpor
dc.subjectPoder diffractionpor
dc.subjectIST-1por
dc.titleStructure analysis of the novel microporous aluminophosphate IST-1 using synchrotron powder diffraction data and HETCOR MAS NMRpor
dc.typejournal article
dspace.entity.typePublication
oaire.citation.endPage57por
oaire.citation.startPage43por
oaire.citation.titleMicroporous and Mesoporous Materialspor
oaire.citation.volume65por
person.familyNameLourenço
person.givenNameJoão P.
person.identifier634248
person.identifier.ciencia-idF81F-A1F0-2A7C
person.identifier.orcid0000-0002-0501-6672
person.identifier.ridA-7758-2008
person.identifier.scopus-author-id57195730600
rcaap.rightsrestrictedAccesspor
rcaap.typearticlepor
relation.isAuthorOfPublicationf66ab886-d989-4c1d-9550-527507723c26
relation.isAuthorOfPublication.latestForDiscoveryf66ab886-d989-4c1d-9550-527507723c26

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