Halogen Bonding Interactions of sym-Triiodotrifluorobenzene with Halide Anions: A Combined Structural and Theoretical Study
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Otros documentos de la autoría: Triguero Bascuñán, Sonia; Llusar, Rosa; Polo Ortiz, Victoriano; Fourmigué, Marc
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Mostrar el registro completo del ítemcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7013
comunitat-uji-handle3:10234/8638
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http://dx.doi.org/10.1021/cg7008489 |
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Título
Halogen Bonding Interactions of sym-Triiodotrifluorobenzene with Halide Anions: A Combined Structural and Theoretical StudyFecha de publicación
2008-06Editor
American Chemical SocietyISSN
1528-7483Cita bibliográfica
Crystal Growth and Design, 8, 7, p. 2241–2247Tipo de documento
info:eu-repo/semantics/articleVersión de la editorial
http://pubs.acs.org/doi/abs/10.1021/cg7008489Versión
info:eu-repo/semantics/publishedVersionResumen
Cocrystallization of 1,3,5-trifluoro-2,4,6-triiodobenzene (sym-TFTIB) with nBu4NX or Ph4PX (X = Cl−, Br−) afforded the 1:1 complex salts formulated as (sym-TFTIB)(nBu4NCl), (sym-TFTIB)(nBu4NBr), (sym-TFTIB)(Ph4PCl)( ... [+]
Cocrystallization of 1,3,5-trifluoro-2,4,6-triiodobenzene (sym-TFTIB) with nBu4NX or Ph4PX (X = Cl−, Br−) afforded the 1:1 complex salts formulated as (sym-TFTIB)(nBu4NCl), (sym-TFTIB)(nBu4NBr), (sym-TFTIB)(Ph4PCl)(H2O)0.5 or (sym-TFTIB)(Ph4PBr). In all four salts, each halide anion is halogen bonded to three iodine atoms from three different sym-TFTIB molecules, affording a recurrent polymeric two-dimensional anionic network, characterized by short I···X distances and linear C−I···X but acute I···X−···I angles (X− = Cl−, Br−). Topological analysis of the electron localization function (ELF) shows a perfect match between the iodine valence shell electrons, with a “belt”-shape arrangement around the C−I axis, and the spherical halide anions. The lack of covalent character for the halogen bond allows the simultaneous participation of one X− anion in three halogen bonds [-]
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