Polymorphism of a widely used building block for halogen-bonded assemblies: 1,3,5-Trifluoro-2,4,6-Triiodobenzene

dc.creatorRaffo, Pablo Alejandro
dc.creatorSuarez, Sebastián
dc.creatorFantoni, Adolfo Carlos
dc.creatorBaggio, Ricardo Fortunato
dc.creatorCukiernik, Fabio Daniel
dc.date2017-09
dc.date2020-07-13T19:02:09Z
dc.date.accessioned2023-07-14T20:39:05Z
dc.date.available2023-07-14T20:39:05Z
dc.identifierhttp://sedici.unlp.edu.ar/handle/10915/100539
dc.identifierhttps://ri.conicet.gov.ar/11336/65017
dc.identifierissn:2053-2296
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/7440068
dc.descriptionAfter reporting the structure of a new polymorph of 1,3,5-Trifluoro-2,4,6-Triiodobenzene (denoted BzF3I3), C6F3I3, (I), which crystallized in the space group P21/c, we perform a comparative analysis with the already reported P21/n polymorph, (II) [Reddy et al. (2006). Chem. Eur. J.12, 2222-2234]. In polymorph (II), type-II I..I halogen bonds and I..π interactions connect molecules in such a way that a three-dimensional structure is formed; however, the way in which molecules are connected in polymorph (I), through type-II I..I halogen bonds and π-π interactions, gives rise to an exfoldable lamellar structure, which looks less tightly bound than that of (II). In agreement with this structural observation, both the melting point and the melting enthalpy of (I) are lower than those of (II).A new polymorph of 1,3,5-Trifluoro-2,4,6-Triiodobenzene is reported. On the basis of the experimental melting points and enthalpies, and also the calculated cohesion energies, the relative stabilities of both polymorphs have been established and analyzed in terms of the crystal structures and the noncovalent interactions present.
dc.descriptionInstituto de Física La Plata
dc.formatapplication/pdf
dc.format667-673
dc.languageen
dc.rightshttp://creativecommons.org/licenses/by-nc-sa/4.0/
dc.rightsCreative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.subjectFísica
dc.subjectAdditive-induced polymorphism
dc.subjectAtoms in molecules (AIM)
dc.subjectCohesion energy
dc.subjectCrystal structure
dc.subjectHalogen bonding
dc.subjectMelting point
dc.subjectNoncovalent interactions
dc.titlePolymorphism of a widely used building block for halogen-bonded assemblies: 1,3,5-Trifluoro-2,4,6-Triiodobenzene
dc.typeArticulo
dc.typeArticulo


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