Structural Arrangement of 4-[4-(Dimethylamino)phenylazo]pyridine Push–Pull Molecules in Acidic Layered Hosts Solved by Experimental and Calculation Methods

Autores
Melánová, Klára; Kovář, Petr; Gamba, Martina; Pospíšil, Miroslav; Beneš, Ludvík; Zima, Vítězslav; Svoboda, Jan; Miklík, David; Bureš, Filip; Knotek, Petr
Año de publicación
2017
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
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.
Fil: Melánová, Klára. Academy of Sciences of the Czech Republic; República Checa
Fil: Kovář, Petr. Charles University; República Checa
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
Fil: Pospíšil, Miroslav. Charles University; República Checa
Fil: Beneš, Ludvík. University of Pardubice; República Checa
Fil: Zima, Vítězslav. Academy of Sciences of the Czech Republic; República Checa
Fil: Svoboda, Jan. Academy of Sciences of the Czech Republic; República Checa
Fil: Miklík, David. University of Pardubice; República Checa
Fil: Bureš, Filip. University of Pardubice; República Checa
Fil: Knotek, Petr. University of Pardubice; República Checa
Materia
Intercalations
Layered Compounds
Molecular Modeling
Push&Ndash;Pull Molecules
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/49211
Acceder
id CONICETDig_410ee8bae41649cb178b0820379b2835
oai_identifier_str oai:ri.conicet.gov.ar:11336/49211
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Structural Arrangement of 4-[4-(Dimethylamino)phenylazo]pyridine Push–Pull Molecules in Acidic Layered Hosts Solved by Experimental and Calculation MethodsMelánová, KláraKovář, PetrGamba, MartinaPospíšil, MiroslavBeneš, LudvíkZima, VítězslavSvoboda, JanMiklík, DavidBureš, FilipKnotek, PetrIntercalationsLayered CompoundsMolecular ModelingPush&Ndash;Pull Moleculeshttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/14-[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.Fil: Melánová, Klára. Academy of Sciences of the Czech Republic; República ChecaFil: Kovář, Petr. Charles University; República ChecaFil: 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; ArgentinaFil: Pospíšil, Miroslav. Charles University; República ChecaFil: Beneš, Ludvík. University of Pardubice; República ChecaFil: Zima, Vítězslav. Academy of Sciences of the Czech Republic; República ChecaFil: Svoboda, Jan. Academy of Sciences of the Czech Republic; República ChecaFil: Miklík, David. University of Pardubice; República ChecaFil: Bureš, Filip. University of Pardubice; República ChecaFil: Knotek, Petr. University of Pardubice; República ChecaWiley VCH Verlag2017-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/vnd.openxmlformats-officedocument.wordprocessingml.documentapplication/pdfhttp://hdl.handle.net/11336/49211Melánová, 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; 115-1231434-1948CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1002/ejic.201601053info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/ejic.201601053info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:06:05Zoai:ri.conicet.gov.ar:11336/49211instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-03 10:06:05.546CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Structural Arrangement of 4-[4-(Dimethylamino)phenylazo]pyridine Push–Pull Molecules in Acidic Layered Hosts Solved by Experimental and Calculation Methods
title Structural Arrangement of 4-[4-(Dimethylamino)phenylazo]pyridine Push–Pull Molecules in Acidic Layered Hosts Solved by Experimental and Calculation Methods
spellingShingle Structural Arrangement of 4-[4-(Dimethylamino)phenylazo]pyridine Push–Pull Molecules in Acidic Layered Hosts Solved by Experimental and Calculation Methods
Melánová, Klára
Intercalations
Layered Compounds
Molecular Modeling
Push&Ndash;Pull Molecules
title_short Structural Arrangement of 4-[4-(Dimethylamino)phenylazo]pyridine Push–Pull Molecules in Acidic Layered Hosts Solved by Experimental and Calculation Methods
title_full Structural Arrangement of 4-[4-(Dimethylamino)phenylazo]pyridine Push–Pull Molecules in Acidic Layered Hosts Solved by Experimental and Calculation Methods
title_fullStr Structural Arrangement of 4-[4-(Dimethylamino)phenylazo]pyridine Push–Pull Molecules in Acidic Layered Hosts Solved by Experimental and Calculation Methods
title_full_unstemmed Structural Arrangement of 4-[4-(Dimethylamino)phenylazo]pyridine Push–Pull Molecules in Acidic Layered Hosts Solved by Experimental and Calculation Methods
title_sort Structural Arrangement of 4-[4-(Dimethylamino)phenylazo]pyridine Push–Pull Molecules in Acidic Layered Hosts Solved by Experimental and Calculation Methods
dc.creator.none.fl_str_mv Melánová, Klára
Kovář, Petr
Gamba, Martina
Pospíšil, Miroslav
Beneš, Ludvík
Zima, Vítězslav
Svoboda, Jan
Miklík, David
Bureš, Filip
Knotek, Petr
author Melánová, Klára
author_facet Melánová, Klára
Kovář, Petr
Gamba, Martina
Pospíšil, Miroslav
Beneš, Ludvík
Zima, Vítězslav
Svoboda, Jan
Miklík, David
Bureš, Filip
Knotek, Petr
author_role author
author2 Kovář, Petr
Gamba, Martina
Pospíšil, Miroslav
Beneš, Ludvík
Zima, Vítězslav
Svoboda, Jan
Miklík, David
Bureš, Filip
Knotek, Petr
author2_role author
author
author
author
author
author
author
author
author
dc.subject.none.fl_str_mv Intercalations
Layered Compounds
Molecular Modeling
Push&Ndash;Pull Molecules
topic Intercalations
Layered Compounds
Molecular Modeling
Push&Ndash;Pull Molecules
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv 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.
Fil: Melánová, Klára. Academy of Sciences of the Czech Republic; República Checa
Fil: Kovář, Petr. Charles University; República Checa
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
Fil: Pospíšil, Miroslav. Charles University; República Checa
Fil: Beneš, Ludvík. University of Pardubice; República Checa
Fil: Zima, Vítězslav. Academy of Sciences of the Czech Republic; República Checa
Fil: Svoboda, Jan. Academy of Sciences of the Czech Republic; República Checa
Fil: Miklík, David. University of Pardubice; República Checa
Fil: Bureš, Filip. University of Pardubice; República Checa
Fil: Knotek, Petr. University of Pardubice; República Checa
description 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.
publishDate 2017
dc.date.none.fl_str_mv 2017-01
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/49211
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
1434-1948
CONICET Digital
CONICET
url http://hdl.handle.net/11336/49211
identifier_str_mv 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
1434-1948
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1002/ejic.201601053
info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/ejic.201601053
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/vnd.openxmlformats-officedocument.wordprocessingml.document
application/pdf
dc.publisher.none.fl_str_mv Wiley VCH Verlag
publisher.none.fl_str_mv Wiley VCH Verlag
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
_version_ 1842269941809545216
score 13.13397

Publicaciones similares