Polymorphism of a widely used building block for halogen-bonded assemblies: 1,3,5-Trifluoro-2,4,6-Triiodobenzene
- Autores
- Raffo, Pablo Alejandro; Suarez, Sebastián; Fantoni, Adolfo Carlos; Baggio, Ricardo Fortunato; Cukiernik, Fabio Daniel
- Año de publicación
- 2017
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- After 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.
Instituto de Física La Plata - Materia
-
Física
Additive-induced polymorphism
Atoms in molecules (AIM)
Cohesion energy
Crystal structure
Halogen bonding
Melting point
Noncovalent interactions - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- http://creativecommons.org/licenses/by-nc-sa/4.0/
- Repositorio
- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/100539
Ver los metadatos del registro completo
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Polymorphism of a widely used building block for halogen-bonded assemblies: 1,3,5-Trifluoro-2,4,6-TriiodobenzeneRaffo, Pablo AlejandroSuarez, SebastiánFantoni, Adolfo CarlosBaggio, Ricardo FortunatoCukiernik, Fabio DanielFísicaAdditive-induced polymorphismAtoms in molecules (AIM)Cohesion energyCrystal structureHalogen bondingMelting pointNoncovalent interactionsAfter 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.Instituto de Física La Plata2017-09info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf667-673http://sedici.unlp.edu.ar/handle/10915/100539enginfo:eu-repo/semantics/altIdentifier/url/https://ri.conicet.gov.ar/11336/65017info:eu-repo/semantics/altIdentifier/issn/2053-2296info:eu-repo/semantics/altIdentifier/doi/10.1107/S2053229617011007info:eu-repo/semantics/altIdentifier/hdl/11336/65017info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-29T11:21:06Zoai:sedici.unlp.edu.ar:10915/100539Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 11:21:06.523SEDICI (UNLP) - Universidad Nacional de La Platafalse |
dc.title.none.fl_str_mv |
Polymorphism of a widely used building block for halogen-bonded assemblies: 1,3,5-Trifluoro-2,4,6-Triiodobenzene |
title |
Polymorphism of a widely used building block for halogen-bonded assemblies: 1,3,5-Trifluoro-2,4,6-Triiodobenzene |
spellingShingle |
Polymorphism of a widely used building block for halogen-bonded assemblies: 1,3,5-Trifluoro-2,4,6-Triiodobenzene Raffo, Pablo Alejandro Física Additive-induced polymorphism Atoms in molecules (AIM) Cohesion energy Crystal structure Halogen bonding Melting point Noncovalent interactions |
title_short |
Polymorphism of a widely used building block for halogen-bonded assemblies: 1,3,5-Trifluoro-2,4,6-Triiodobenzene |
title_full |
Polymorphism of a widely used building block for halogen-bonded assemblies: 1,3,5-Trifluoro-2,4,6-Triiodobenzene |
title_fullStr |
Polymorphism of a widely used building block for halogen-bonded assemblies: 1,3,5-Trifluoro-2,4,6-Triiodobenzene |
title_full_unstemmed |
Polymorphism of a widely used building block for halogen-bonded assemblies: 1,3,5-Trifluoro-2,4,6-Triiodobenzene |
title_sort |
Polymorphism of a widely used building block for halogen-bonded assemblies: 1,3,5-Trifluoro-2,4,6-Triiodobenzene |
dc.creator.none.fl_str_mv |
Raffo, Pablo Alejandro Suarez, Sebastián Fantoni, Adolfo Carlos Baggio, Ricardo Fortunato Cukiernik, Fabio Daniel |
author |
Raffo, Pablo Alejandro |
author_facet |
Raffo, Pablo Alejandro Suarez, Sebastián Fantoni, Adolfo Carlos Baggio, Ricardo Fortunato Cukiernik, Fabio Daniel |
author_role |
author |
author2 |
Suarez, Sebastián Fantoni, Adolfo Carlos Baggio, Ricardo Fortunato Cukiernik, Fabio Daniel |
author2_role |
author author author author |
dc.subject.none.fl_str_mv |
Física Additive-induced polymorphism Atoms in molecules (AIM) Cohesion energy Crystal structure Halogen bonding Melting point Noncovalent interactions |
topic |
Física Additive-induced polymorphism Atoms in molecules (AIM) Cohesion energy Crystal structure Halogen bonding Melting point Noncovalent interactions |
dc.description.none.fl_txt_mv |
After 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. Instituto de Física La Plata |
description |
After 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. |
publishDate |
2017 |
dc.date.none.fl_str_mv |
2017-09 |
dc.type.none.fl_str_mv |
info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Articulo 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://sedici.unlp.edu.ar/handle/10915/100539 |
url |
http://sedici.unlp.edu.ar/handle/10915/100539 |
dc.language.none.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
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openAccess |
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http://creativecommons.org/licenses/by-nc-sa/4.0/ Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0) |
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