A temperature-induced order-disorder phase transition in a 4-substituted 4,2′:6′,4′′-terpyridine
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,...
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todo:paper_20525192_v71_n_p805_Granifo2023-10-03T16:38:55Z A temperature-induced order-disorder phase transition in a 4-substituted 4,2′:6′,4′′-terpyridine Granifo, J. Westermeyer, M. Riquelme, M. Gaviño, R. Suárez, S. Halac, E.B. Baggio, R. 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 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. Fil:Suárez, S. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_20525192_v71_n_p805_Granifo |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
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 |
| spellingShingle |
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 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 |
| topic_facet |
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 |
| 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. © 2015. |
| format |
JOUR |
| author |
Granifo, J. Westermeyer, M. Riquelme, M. Gaviño, R. Suárez, S. Halac, E.B. Baggio, R. |
| author_facet |
Granifo, J. Westermeyer, M. Riquelme, M. Gaviño, R. Suárez, S. Halac, E.B. Baggio, R. |
| author_sort |
Granifo, J. |
| title |
A temperature-induced order-disorder phase transition in a 4-substituted 4,2′:6′,4′′-terpyridine |
| 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 |
temperature-induced order-disorder phase transition in a 4-substituted 4,2′:6′,4′′-terpyridine |
| url |
http://hdl.handle.net/20.500.12110/paper_20525192_v71_n_p805_Granifo |
| work_keys_str_mv |
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