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dc.contributor.author
Granifo, Juan  
dc.contributor.author
Suarez, Sebastian  
dc.contributor.author
Boubeta, Fernando Martín  
dc.contributor.author
Baggio, Ricardo Fortunato  
dc.date.available
2018-11-23T13:49:24Z  
dc.date.issued
2017-12  
dc.identifier.citation
Granifo, Juan; Suarez, Sebastian; Boubeta, Fernando Martín; Baggio, Ricardo Fortunato; Crystallographic and computational study of a network composed of [ZnCl4]2- anions and triply protonated 4′-functionalized terpyridine cations; International Union of Crystallography; Acta Crystallographica Section C: Structural Chemistry; 73; 12; 12-2017; 1121-1130  
dc.identifier.issn
2053-2296  
dc.identifier.uri
http://hdl.handle.net/11336/64966  
dc.description.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.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
International Union of Crystallography  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
Aim Analysis  
dc.subject
Anion...Π Interactions  
dc.subject
Computational Chemistry  
dc.subject
Crystal Structure  
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Enrichment Ratio  
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Hirshfeld Surfaces  
dc.subject
Terpyridine  
dc.subject.classification
Otras Ciencias Químicas  
dc.subject.classification
Ciencias Químicas  
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS  
dc.title
Crystallographic and computational study of a network composed of [ZnCl4]2- anions and triply protonated 4′-functionalized terpyridine cations  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2018-10-23T18:28:48Z  
dc.journal.volume
73  
dc.journal.number
12  
dc.journal.pagination
1121-1130  
dc.journal.pais
Reino Unido  
dc.journal.ciudad
Chester  
dc.description.fil
Fil: Granifo, Juan. Universidad de La Frontera; Chile  
dc.description.fil
Fil: Suarez, Sebastian. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina  
dc.description.fil
Fil: Boubeta, Fernando Martín. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina  
dc.description.fil
Fil: Baggio, Ricardo Fortunato. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina  
dc.journal.title
Acta Crystallographica Section C: Structural Chemistry  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1107/S2053229617016308  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://scripts.iucr.org/cgi-bin/paper?S2053229617016308