A temperature-induced order-disorder phase transition in a 4-substituted 4,2′:6′,4′′-terpyridine

Autores
Granifo, Juan; Westermeyer, Marleen; Riquelme, Maricel; Gaviño, Rubén; Suarez, Sebastian; Halac, Emilia Beatriz; Baggio, Ricardo Fortunato
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Crystals of 4′-(isoquinolin-4-yl)-4,2′:6′,4′′-terpyridine (iqtp), C24H16N4, grown from an ethanol solution, undergo a reversible first-order single-crystal to single-crystal phase transition at T c in the range 273-275K, from a disordered higher-temperature phase [form (I)] in the space group P21/c, with one single molecule in the asymmetric unit, to an ordered lower-temperature one [form (II)] in the space group P21/n, with two independent molecules in the asymmetric unit. There is a group-subgroup relationship linking (I)-(II), due to cell doubling and the disappearance of a number of symmetry operations. In addition to X-ray diffraction, the transition has been monitored by Raman spectroscopy and differential scanning calorimetry, the latter disclosing an enthalpy change of 0.72(6)kJmol-1. Variations of the unit-cell parameters with temperature between 170 and 293K are presented. The evolution of diffraction spots in the vicinity of the transition temperature shows the coexistence of both phases, confirming the first-order character of the transition. Structural details of both phases are analyzed and intermolecular interactions compared in order to investigate the mechanism of the phase transition. A three-dimensional Hirshfeld surface analysis was performed to corroborate the significant changes in the intermolecular features.
Fil: Granifo, Juan. Universidad de La Frontera; Chile
Fil: Westermeyer, Marleen. Universidad de La Frontera; Chile
Fil: Riquelme, Maricel. Universidad de La Frontera; Chile
Fil: Gaviño, Rubén. Universidad Nacional Autónoma de México; México
Fil: Suarez, Sebastian. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina
Fil: Halac, Emilia Beatriz. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina. Universidad Nacional de San Martín; Argentina
Fil: Baggio, Ricardo Fortunato. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina
Materia
First Order
Ligand Properties
Order-Disorder
Phase Transition
Weak Interactions
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:11336/70268
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/70268
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling A temperature-induced order-disorder phase transition in a 4-substituted 4,2′:6′,4′′-terpyridineGranifo, JuanWestermeyer, MarleenRiquelme, MaricelGaviño, RubénSuarez, SebastianHalac, Emilia BeatrizBaggio, Ricardo FortunatoFirst OrderLigand PropertiesOrder-DisorderPhase TransitionWeak Interactionshttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Crystals of 4′-(isoquinolin-4-yl)-4,2′:6′,4′′-terpyridine (iqtp), C24H16N4, grown from an ethanol solution, undergo a reversible first-order single-crystal to single-crystal phase transition at T c in the range 273-275K, from a disordered higher-temperature phase [form (I)] in the space group P21/c, with one single molecule in the asymmetric unit, to an ordered lower-temperature one [form (II)] in the space group P21/n, with two independent molecules in the asymmetric unit. There is a group-subgroup relationship linking (I)-(II), due to cell doubling and the disappearance of a number of symmetry operations. In addition to X-ray diffraction, the transition has been monitored by Raman spectroscopy and differential scanning calorimetry, the latter disclosing an enthalpy change of 0.72(6)kJmol-1. Variations of the unit-cell parameters with temperature between 170 and 293K are presented. The evolution of diffraction spots in the vicinity of the transition temperature shows the coexistence of both phases, confirming the first-order character of the transition. Structural details of both phases are analyzed and intermolecular interactions compared in order to investigate the mechanism of the phase transition. A three-dimensional Hirshfeld surface analysis was performed to corroborate the significant changes in the intermolecular features.Fil: Granifo, Juan. Universidad de La Frontera; ChileFil: Westermeyer, Marleen. Universidad de La Frontera; ChileFil: Riquelme, Maricel. Universidad de La Frontera; ChileFil: Gaviño, Rubén. Universidad Nacional Autónoma de México; MéxicoFil: Suarez, Sebastian. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; ArgentinaFil: Halac, Emilia Beatriz. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina. Universidad Nacional de San Martín; ArgentinaFil: Baggio, Ricardo Fortunato. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; ArgentinaInternational Union of Crystallography2015-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/70268Granifo, Juan; Westermeyer, Marleen; Riquelme, Maricel; Gaviño, Rubén; Suarez, Sebastian; et al.; A temperature-induced order-disorder phase transition in a 4-substituted 4,2′:6′,4′′-terpyridine; International Union of Crystallography; Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials; 71; 11-2015; 805-8132052-5206CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1107/S205252061501937Xinfo:eu-repo/semantics/altIdentifier/url/http://scripts.iucr.org/cgi-bin/paper?S205252061501937Xinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:48:17Zoai:ri.conicet.gov.ar:11336/70268instacron: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 09:48:18.205CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A temperature-induced order-disorder phase transition in a 4-substituted 4,2′:6′,4′′-terpyridine
title A temperature-induced order-disorder phase transition in a 4-substituted 4,2′:6′,4′′-terpyridine
spellingShingle A temperature-induced order-disorder phase transition in a 4-substituted 4,2′:6′,4′′-terpyridine
Granifo, Juan
First Order
Ligand Properties
Order-Disorder
Phase Transition
Weak Interactions
title_short A temperature-induced order-disorder phase transition in a 4-substituted 4,2′:6′,4′′-terpyridine
title_full A temperature-induced order-disorder phase transition in a 4-substituted 4,2′:6′,4′′-terpyridine
title_fullStr A temperature-induced order-disorder phase transition in a 4-substituted 4,2′:6′,4′′-terpyridine
title_full_unstemmed A temperature-induced order-disorder phase transition in a 4-substituted 4,2′:6′,4′′-terpyridine
title_sort A temperature-induced order-disorder phase transition in a 4-substituted 4,2′:6′,4′′-terpyridine
dc.creator.none.fl_str_mv Granifo, Juan
Westermeyer, Marleen
Riquelme, Maricel
Gaviño, Rubén
Suarez, Sebastian
Halac, Emilia Beatriz
Baggio, Ricardo Fortunato
author Granifo, Juan
author_facet Granifo, Juan
Westermeyer, Marleen
Riquelme, Maricel
Gaviño, Rubén
Suarez, Sebastian
Halac, Emilia Beatriz
Baggio, Ricardo Fortunato
author_role author
author2 Westermeyer, Marleen
Riquelme, Maricel
Gaviño, Rubén
Suarez, Sebastian
Halac, Emilia Beatriz
Baggio, Ricardo Fortunato
author2_role author
author
author
author
author
author
dc.subject.none.fl_str_mv First Order
Ligand Properties
Order-Disorder
Phase Transition
Weak Interactions
topic First Order
Ligand Properties
Order-Disorder
Phase Transition
Weak Interactions
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Crystals of 4′-(isoquinolin-4-yl)-4,2′:6′,4′′-terpyridine (iqtp), C24H16N4, grown from an ethanol solution, undergo a reversible first-order single-crystal to single-crystal phase transition at T c in the range 273-275K, from a disordered higher-temperature phase [form (I)] in the space group P21/c, with one single molecule in the asymmetric unit, to an ordered lower-temperature one [form (II)] in the space group P21/n, with two independent molecules in the asymmetric unit. There is a group-subgroup relationship linking (I)-(II), due to cell doubling and the disappearance of a number of symmetry operations. In addition to X-ray diffraction, the transition has been monitored by Raman spectroscopy and differential scanning calorimetry, the latter disclosing an enthalpy change of 0.72(6)kJmol-1. Variations of the unit-cell parameters with temperature between 170 and 293K are presented. The evolution of diffraction spots in the vicinity of the transition temperature shows the coexistence of both phases, confirming the first-order character of the transition. Structural details of both phases are analyzed and intermolecular interactions compared in order to investigate the mechanism of the phase transition. A three-dimensional Hirshfeld surface analysis was performed to corroborate the significant changes in the intermolecular features.
Fil: Granifo, Juan. Universidad de La Frontera; Chile
Fil: Westermeyer, Marleen. Universidad de La Frontera; Chile
Fil: Riquelme, Maricel. Universidad de La Frontera; Chile
Fil: Gaviño, Rubén. Universidad Nacional Autónoma de México; México
Fil: Suarez, Sebastian. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina
Fil: Halac, Emilia Beatriz. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina. Universidad Nacional de San Martín; Argentina
Fil: Baggio, Ricardo Fortunato. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina
description Crystals of 4′-(isoquinolin-4-yl)-4,2′:6′,4′′-terpyridine (iqtp), C24H16N4, grown from an ethanol solution, undergo a reversible first-order single-crystal to single-crystal phase transition at T c in the range 273-275K, from a disordered higher-temperature phase [form (I)] in the space group P21/c, with one single molecule in the asymmetric unit, to an ordered lower-temperature one [form (II)] in the space group P21/n, with two independent molecules in the asymmetric unit. There is a group-subgroup relationship linking (I)-(II), due to cell doubling and the disappearance of a number of symmetry operations. In addition to X-ray diffraction, the transition has been monitored by Raman spectroscopy and differential scanning calorimetry, the latter disclosing an enthalpy change of 0.72(6)kJmol-1. Variations of the unit-cell parameters with temperature between 170 and 293K are presented. The evolution of diffraction spots in the vicinity of the transition temperature shows the coexistence of both phases, confirming the first-order character of the transition. Structural details of both phases are analyzed and intermolecular interactions compared in order to investigate the mechanism of the phase transition. A three-dimensional Hirshfeld surface analysis was performed to corroborate the significant changes in the intermolecular features.
publishDate 2015
dc.date.none.fl_str_mv 2015-11
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/11336/70268
Granifo, Juan; Westermeyer, Marleen; Riquelme, Maricel; Gaviño, Rubén; Suarez, Sebastian; et al.; A temperature-induced order-disorder phase transition in a 4-substituted 4,2′:6′,4′′-terpyridine; International Union of Crystallography; Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials; 71; 11-2015; 805-813
2052-5206
CONICET Digital
CONICET
url http://hdl.handle.net/11336/70268
identifier_str_mv Granifo, Juan; Westermeyer, Marleen; Riquelme, Maricel; Gaviño, Rubén; Suarez, Sebastian; et al.; A temperature-induced order-disorder phase transition in a 4-substituted 4,2′:6′,4′′-terpyridine; International Union of Crystallography; Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials; 71; 11-2015; 805-813
2052-5206
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1107/S205252061501937X
info:eu-repo/semantics/altIdentifier/url/http://scripts.iucr.org/cgi-bin/paper?S205252061501937X
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/pdf
dc.publisher.none.fl_str_mv International Union of Crystallography
publisher.none.fl_str_mv International Union of Crystallography
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
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score 13.13397

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