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Abstract:

We report herein the synthesis, crystallographic analysis and a study of the noncovalent interactions observed in the new 4′-substituted terpyridine-based derivative bis[4′-(isoquinolin-2-ium-4-yl)-2,2′:6′,2′′-terpyridine-1,1′′-diium] tris[tetrachloridozincate(II)] monohydrate, (C24H19N4)2[ZnCl4]3·H2O or (ITPH3)2[ZnCl4]3·H2O, where (ITPH3)3+ is the triply protonated cation derived from 4′-(isoquinolin-4-yl)-2,2′:6′,2′′-terpyridine (ITP) [Granifo et al. (2016). Acta Cryst. C72, 932-938]. The (ITPH3)3+ cation presents a number of interesting similarities and differences compared with its neutral ITP relative, mainly in the role fulfilled in the packing arrangement by the profuse set of D - H...A [D (donor) = C, N or O; A (acceptor) = O or Cl], π-π and anion...π noncovalent interactions present. We discuss these interactions in two different complementary ways, viz. using a point-to-point approach in the light of Bader's theory of Atoms In Molecules (AIM), analyzing the individual significance of each interaction, and in a more 'global' analysis, making use of the Hirshfeld surfaces and the associated enrichment ratio (ER) approach, evaluating the surprisingly large co-operative effect of the superabundant weaker contacts.The structural analysis of the terpyridine-based compound (ITPH3)2[ZnCl4]3·H2O [(ITPH3)3+ is the triply protonated cation of 4′-(isoquinolin-4-yl)-2,2′:6′,2′′-terpyridine] demonstrates the concerted way in which a variety of noncovalent interactions, viz. hydrogen bonding, π-π and anion...π, participate in the crystal packing. An unexpected large enrichment ratio between the cationic C...N contacts can be understood in the light of their correlation with the atomic and ring NBO (natural bond order) charges. © International Union of Crystallography, 2017.

Registro:

Documento: Artículo
Título:Crystallographic and computational study of a network composed of [ZnCl4]2- anions and triply protonated 4′-functionalized terpyridine cations
Autor:Granifo, J.; Suárez, S.; Boubeta, F.; Baggio, R.
Filiación:Departamento de Ciencias Químicas y Recursos Naturales, Facultad de Ingeniería y Ciencias, Universidad de la Frontera, Casilla, Temuco, 54-D, Chile
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, Facultad de Ciencias Exactas y Naturales, Buenos Aires, Argentina
Palabras clave:AIM analysis; anion...π interactions; computational chemistry; crystal structure; enrichment ratio; Hirshfeld surfaces; terpyridine; Chemical analysis; Chemical bonds; Computation theory; Computational chemistry; Crystal structure; Hydrogen bonds; Ions; Positive ions; Protonation; AIM analysis; Co-operative effects; Computational studies; Crystallographic analysis; Enrichment ratio; Hirshfeld surfaces; Non-covalent interaction; Terpyridines; Crystal atomic structure
Año:2017
Volumen:73
Número:12
Página de inicio:1121
Página de fin:1130
DOI: http://dx.doi.org/10.1107/S2053229617016308
Título revista:Acta Crystallographica Section C: Structural Chemistry
Título revista abreviado:Acta crystallogr., C Struct. Chem.
ISSN:20532296
CODEN:ACSCG
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_20532296_v73_n12_p1121_Granifo

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Citas:

---------- APA ----------
Granifo, J., Suárez, S., Boubeta, F. & Baggio, R. (2017) . Crystallographic and computational study of a network composed of [ZnCl4]2- anions and triply protonated 4′-functionalized terpyridine cations. Acta Crystallographica Section C: Structural Chemistry, 73(12), 1121-1130.
http://dx.doi.org/10.1107/S2053229617016308
---------- CHICAGO ----------
Granifo, J., Suárez, S., Boubeta, F., Baggio, R. "Crystallographic and computational study of a network composed of [ZnCl4]2- anions and triply protonated 4′-functionalized terpyridine cations" . Acta Crystallographica Section C: Structural Chemistry 73, no. 12 (2017) : 1121-1130.
http://dx.doi.org/10.1107/S2053229617016308
---------- MLA ----------
Granifo, J., Suárez, S., Boubeta, F., Baggio, R. "Crystallographic and computational study of a network composed of [ZnCl4]2- anions and triply protonated 4′-functionalized terpyridine cations" . Acta Crystallographica Section C: Structural Chemistry, vol. 73, no. 12, 2017, pp. 1121-1130.
http://dx.doi.org/10.1107/S2053229617016308
---------- VANCOUVER ----------
Granifo, J., Suárez, S., Boubeta, F., Baggio, R. Crystallographic and computational study of a network composed of [ZnCl4]2- anions and triply protonated 4′-functionalized terpyridine cations. Acta crystallogr., C Struct. Chem. 2017;73(12):1121-1130.
http://dx.doi.org/10.1107/S2053229617016308