Artículo
Granifo, J.; Westermeyer, M.; Riquelme, M.; Gaviño, R.; Suárez, S.; Halac, E.B.; Baggio, R. "A temperature-induced order-disorder phase transition in a 4-substituted 4,2′:6′,4′′-terpyridine" (2015) Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. 71:805-813
Estamos trabajando para incorporar este artículo al repositorio
Consulte la política de Acceso Abierto del editor
Abstract:
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. © 2015.
Registro:
| Documento: | Artículo |
| Título: | A temperature-induced order-disorder phase transition in a 4-substituted 4,2′:6′,4′′-terpyridine |
| Autor: | Granifo, J.; Westermeyer, M.; Riquelme, M.; Gaviño, R.; Suárez, S.; Halac, E.B.; Baggio, R. |
| Filiación: | Departamento de Ciencias Químicas y Recursos Naturales, Facultad de Ingeniería y Ciencias, Universidad de la Frontera, Casilla 54-D, Temuco, Chile Instituto de Química, Universidad Nacional Autónoma de México, Cd. Universitaria, Circuito Exterior Coyoacán, México, 04510, Mexico Departamento de Química Inorgánica, Analítica y Química Física, INQUIMAE-CONICET, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Buenos Aires, Argentina Gerencia de Investigación y Aplicaciones, Centro Atómico Constituyentes, Comisión Nacional de Energía Atómica, Buenos Aires, Argentina Escuela de Ciencia y Tecnología, Universidad Nacional de San Martín, Provincia de Buenos Aires, Argentina |
| Palabras clave: | first order; ligand properties; order-disorder; phase transition; weak interactions; Differential scanning calorimetry; Molecules; Order disorder transitions; Phase transitions; Surface analysis; X ray diffraction; Crystal phase transition; First order; First order character; Intermolecular interactions; Ligand properties; Symmetry operations; Unit cell parameters; Weak interactions; Temperature-induced; Single crystals |
| Año: | 2015 |
| Volumen: | 71 |
| Página de inicio: | 805 |
| Página de fin: | 813 |
| DOI: | http://dx.doi.org/10.1107/S205252061501937X |
| Título revista: | Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials |
| Título revista abreviado: | Acta Crystallogr. Sect. B Struct. Sci. Crys. Eng. Mater. |
| ISSN: | 20525192 |
| CODEN: | ACSBD |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_20525192_v71_n_p805_Granifo |
Referencias:
- Boldyreva, E.V., Arkhipov, S.G., Drebushchak, T.N., Drebushchak, V.A., Losev, E.A., Matvienko, A.A., Minkov, V.S., Zakharov, B.A., (2015) Chem. Eur. J., 21, pp. 15395-15404
- BuCar, D.-K., Lancaster, R.W., Bernstein, J., (2015) Angew. Chem. Int. Ed., 54, pp. 6972-6993
- Cave, G.W.V., Raston, C.L., (2001) J. Chem. Soc. Perkin Trans., 1, pp. 3258-3264
- Constable, E.C., Housecroft, C.E., Kopecky, P., Neuburger, M., Zampese, J.A., Zhang, G., (2012) CrystEngComm, 14, pp. 446-452
- Constable, E.C., Housecroft, C.E., Neuburger, M., Schönle, J., Vujovic, S., Zampese, J.A., (2013) Polyhedron, 60, pp. 120-129
- Constable, E.C., Housecroft, C.E., Neuburger, M., Vujovic, S., Zampese, J.A., Zhang, G., (2012) CrystEngComm, 14, pp. 3554-3563
- Constable, E.C., Housecroft, C.E., Prescimone, A., Vujovic, S., Zampese, J.A., (2014) CrystEngComm, 16, pp. 8691-8699
- Constable, E.C., Housecroft, C.E., Schönle, J., Vujovic, S., Zampese, J.A., (2013) Polyhedron, 62, pp. 260-267
- Constable, E.C., Housecroft, C.E., Vujovic, S., Zampese, J.A., (2014) CrystEngComm, 16, pp. 328-338
- Constable, E.C., Housecroft, C.E., Vujovic, S., Zampese, J.A., (2014) CrystEngComm, 16, pp. 3494-3497
- Constable, E.C., Housecroft, C.E., Vujovic, S., Zampese, J.A., Crochet, A., Batten, S.R., (2013) CrystEngComm, 15, pp. 10068-10078
- Constable, E.C., Zhang, G., Housecroft, C.E., Neuburger, M., Zampese, J.A., (2010) CrystEngComm, 12, pp. 3733-3739
- Constable, E.C., Zhang, G., Housecroft, C.E., Zampese, J.A., (2011) CrystEngComm, 13, pp. 6864-6870
- Constable, E.C., Zhang, G., Housecroft, C.E., Zampese, J.A., (2012) Inorg. Chem. Commun., 15, pp. 113-116
- Cruz-Cabeza, A.J., Bernstein, J., (2014) Chem. Rev., 114, pp. 2170-2191
- Drebushchak, T.N., Drebushchak, V.A., Boldyreva, E.V., (2011) Acta Cryst., B67, pp. 163-176
- Gavezzotti, A., (2007) J. Pharm. Sci., 96, pp. 2232-2241
- Heine, J., Schmedt Auf Der Günne, J., Dehnen, S., (2011) J. Am. Chem. Soc., 133, pp. 10018-10021
- Hou, L., Li, D., (2005) Inorg. Chem. Commun., 8, pp. 190-193
- Housecroft, C.E., (2014) Dalton Trans., 43, pp. 6594-6604
- Ilczyszyn, M., Chwaleba, D., Ciunik, Z., Ilczyszyn, M.M., (2008) Chem. Phys., 352, pp. 57-64
- Klein, Y.M., Constable, E.C., Housecroft, C.E., Zampese, J.A., Crochet, A., (2014) CrystEngComm, 16, pp. 9915-9929
- Klein, Y.M., Constable, E.C., Housecroft, C.E., Zampese, J.A., (2014) Polyhedron, 81, pp. 98-104
- Kubicki, M., (2004) Acta Cryst., B60, pp. 333-342
- Macrae, C.F., Bruno, I.J., Chisholm, J.A., Edgington, P.R., McCabe, P., Pidcock, E., Rodriguez-Monge, L., Wood, P.A., (2008) J. Appl. Cryst., 41, pp. 466-470
- (2009) CrysAlisPro, , Oxford Diffraction . Oxford Diffraction Ltd, Yarnton, Oxfordshire, England
- Pal, R., Reddy, M.B.M., Dinesh, B., Balaram, P., Guru Row, T.N., (2014) J. Phys. Chem. A, 118, pp. 9568-9574
- Sheldrick, G.M., (2008) Acta Cryst., A64, pp. 112-122
- Sheldrick, G.M., (2015) Acta Cryst., C71, pp. 3-8
- Singh, U.P., Narang, S., Pachfule, P., Banerjee, R., (2014) CrystEngComm, 16, pp. 5012-5020
- Spek, A.L., (2009) Acta Cryst., D65, pp. 148-155
- Wang, J., Hanan, G.R., (2005) Synlett, pp. 1251-1254
- Wolff, S.K., Grimwood, D.J., McKinnon, J.J., Turner, M.J., Jayatilaka, D., Spackman, M.A., (2012) CrystalExplorer, , Version 3.0. University of Western Australia
- Yoshida, J., Nishikiori, S.-I., Kuroda, R., (2007) Chem. Lett., 36, pp. 678-679
Citas:
---------- APA ----------
Granifo, J., Westermeyer, M., Riquelme, M., Gaviño, R., Suárez, S., Halac, E.B. & Baggio, R. (2015) . A temperature-induced order-disorder phase transition in a 4-substituted 4,2′:6′,4′′-terpyridine. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 71, 805-813.http://dx.doi.org/10.1107/S205252061501937X
---------- CHICAGO ----------
Granifo, J., Westermeyer, M., Riquelme, M., Gaviño, R., Suárez, S., Halac, E.B., et al. "A temperature-induced order-disorder phase transition in a 4-substituted 4,2′:6′,4′′-terpyridine" . Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 71 (2015) : 805-813.http://dx.doi.org/10.1107/S205252061501937X
---------- MLA ----------
Granifo, J., Westermeyer, M., Riquelme, M., Gaviño, R., Suárez, S., Halac, E.B., et al. "A temperature-induced order-disorder phase transition in a 4-substituted 4,2′:6′,4′′-terpyridine" . Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, vol. 71, 2015, pp. 805-813.http://dx.doi.org/10.1107/S205252061501937X
---------- VANCOUVER ----------
Granifo, J., Westermeyer, M., Riquelme, M., Gaviño, R., Suárez, S., Halac, E.B., et al. A temperature-induced order-disorder phase transition in a 4-substituted 4,2′:6′,4′′-terpyridine. Acta Crystallogr. Sect. B Struct. Sci. Crys. Eng. Mater. 2015;71:805-813.http://dx.doi.org/10.1107/S205252061501937X
