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dc.contributor.author
Melánová, Klára
dc.contributor.author
Kovář, Petr
dc.contributor.author
Gamba, Martina
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dc.contributor.author
Pospíšil, Miroslav
dc.contributor.author
Beneš, Ludvík
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Zima, Vítězslav
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Svoboda, Jan
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Miklík, David
dc.contributor.author
Bureš, Filip
dc.contributor.author
Knotek, Petr
dc.date.available
2018-06-19T14:02:32Z
dc.date.issued
2017-01
dc.identifier.citation
Melánová, Klára; Kovář, Petr; Gamba, Martina; Pospíšil, Miroslav; Beneš, Ludvík; et al.; Structural Arrangement of 4-[4-(Dimethylamino)phenylazo]pyridine Push–Pull Molecules in Acidic Layered Hosts Solved by Experimental and Calculation Methods; Wiley VCH Verlag; European Journal of Inorganic Chemistry; 2017; 1; 1-2017; 115-123
dc.identifier.issn
1434-1948
dc.identifier.uri
http://hdl.handle.net/11336/49211
dc.description.abstract
4-[4-(dimethylamino)phenylazo]pyridine (further denoted as G) representing a type of push–pull molecules can be intercalated into α- and γ-modifications of zirconium phosphate (α-ZrP and γ-ZrP) and into zirconium (4-sulfophenyl)phosphonate (ZrSPP). The obtained intercalates form single phases with interlayer distances of 12.75, 16.31, and 24.11 � for α-ZrP�0.2G�1.5H2O, γ-ZrP�0.2G�1.5H2O, and ZrSPP�0.5G�1H2O, respectively. The increase of the interlayer distance upon intercalation suggests that the molecules of the intercalated guest lie parallel to the host layers. All intercalates were further characterized by IR and UV/Vis spectroscopy. The arrangement of the guests in the interlayer space was determined by molecular simulation methods. The calculations were performed separately for protonated and unprotonated forms of the guest in the models of hydrated and dehydrated α-ZrP and γ-ZrP intercalates. In the case of the α-ZrP intercalate, the presence of interlayer water stabilizes the head-to-tail arrangement of the guest molecules. Dehydration of this intercalate disturbs their arrangement, mainly in the case of protonated guest molecules. In the case of dehydrated γ-ZrP, the guest molecules are head-to-tail ordered, and the guest molecules in the hydrated form of γ-ZrP are more disordered than in the dehydrated intercalate. The simulations also describe a layer shift present in the dehydrated γ-ZrP intercalate, which explains why the rehydration of this intercalate is not possible.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Wiley VCH Verlag
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Intercalations
dc.subject
Layered Compounds
dc.subject
Molecular Modeling
dc.subject
Push&Ndash;Pull Molecules
dc.subject.classification
Otras Ciencias Químicas
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Structural Arrangement of 4-[4-(Dimethylamino)phenylazo]pyridine Push–Pull Molecules in Acidic Layered Hosts Solved by Experimental and Calculation Methods
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-06-18T14:26:20Z
dc.journal.volume
2017
dc.journal.number
1
dc.journal.pagination
115-123
dc.journal.pais
Alemania
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dc.journal.ciudad
Weinheim
dc.description.fil
Fil: Melánová, Klára. Academy of Sciences of the Czech Republic; República Checa
dc.description.fil
Fil: Kovář, Petr. Charles University; República Checa
dc.description.fil
Fil: Gamba, Martina. Charles University; República Checa. Provincia de Buenos Aires. Gobernación. Comisión de Investigaciones Científicas. Centro de Tecnología de Recursos Minerales y Cerámica. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Tecnología de Recursos Minerales y Cerámica; Argentina
dc.description.fil
Fil: Pospíšil, Miroslav. Charles University; República Checa
dc.description.fil
Fil: Beneš, Ludvík. University of Pardubice; República Checa
dc.description.fil
Fil: Zima, Vítězslav. Academy of Sciences of the Czech Republic; República Checa
dc.description.fil
Fil: Svoboda, Jan. Academy of Sciences of the Czech Republic; República Checa
dc.description.fil
Fil: Miklík, David. University of Pardubice; República Checa
dc.description.fil
Fil: Bureš, Filip. University of Pardubice; República Checa
dc.description.fil
Fil: Knotek, Petr. University of Pardubice; República Checa
dc.journal.title
European Journal of Inorganic Chemistry
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1002/ejic.201601053
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/ejic.201601053
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