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Artículo

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

Granifo, Juan; Westermeyer, Marleen; Riquelme, Maricel; Gaviño, Rubén; Suarez, SebastianIcon ; Halac, Emilia Beatriz; Baggio, Ricardo Fortunato
Fecha de publicación: 11/2015
Editorial: International Union of Crystallography
Revista: Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
ISSN: 2052-5206
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:
Otras Ciencias Químicas

Resumen

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.
Palabras clave: First Order , Ligand Properties , Order-Disorder , Phase Transition , Weak Interactions
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info:eu-repo/semantics/openAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)
Identificadores
URI: http://hdl.handle.net/11336/70268
DOI: https://dx.doi.org/10.1107/S205252061501937X
URL: http://scripts.iucr.org/cgi-bin/paper?S205252061501937X
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Articulos(SEDE CENTRAL)
Articulos de SEDE CENTRAL
Citación
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
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