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dc.contributor.author
Granifo, Juan
dc.contributor.author
Arévalo, Beatriz
dc.contributor.author
Gaviño, Rubén
dc.contributor.author
Suarez, Sebastian
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dc.contributor.author
Baggio, Ricardo Fortunato
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dc.date.available
2020-11-07T02:31:15Z
dc.date.issued
2016-10
dc.identifier.citation
Granifo, Juan; Arévalo, Beatriz; Gaviño, Rubén; Suarez, Sebastian; Baggio, Ricardo Fortunato; Structural and theoretical characterization of a new twisted 4′-substituted terpyridine compound: 4′-(isoquinolin-4-yl)-2,2′:6′,2′′-terpyridine; International Union of Crystallography; Acta Crystallographica Section C: Structural Chemistry; 72; 10-2016; 932-938
dc.identifier.issn
2053-2296
dc.identifier.uri
http://hdl.handle.net/11336/117864
dc.description.abstract
4′-Substituted derivatives of 2,2′:6′,2′′-terpyridine with N-containing heteroaromatic substituents, such as pyridyl groups, might be able to coordinate metal centres through the extra N-donor atom, in addition to the chelating terpyridine N atoms. The incorporation of these peripheral N-donor sites would also allow for the diversification of the types of noncovalent interactions present, such as hydrogen bonding and π-π stacking. The title compound, C24H16N4, consists of a 2,2′:6′,2′′-terpyridine nucleus (tpy), with a pendant isoquinoline group (isq) bound at the central pyridine (py) ring. The tpy nucleus deviates slightly from planarity, with interplanar angles between the lateral and central py rings in the range 2.24(7)-7.90(7)°, while the isq group is rotated significantly [by 46.57(6)°] out of this planar scheme, associated with a short Htpy⋯Hisq contact of 2.32Å. There are no strong noncovalent interactions in the structure, the main ones being of the π-π and C - H⋯π types, giving rise to columnar arrays along [001], further linked by C - H⋯N hydrogen bonds into a three-dimensional supramolecular structure. An Atoms In Molecules (AIM) analysis of the noncovalent interactions provided illuminating results, and while confirming the bonding character for all those interactions unquestionable from a geometrical point of view, it also provided answers for some cases where geometric parameters are not informative, in particular, the short Htpy⋯Hisq contact of 2.32Å to which AIM ascribed an attractive character.
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
4′-SUBSTITUTED 2,2′:6′,2′′-TERPYRIDINE
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AIM
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ATOMS-IN-MOLECULES
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ATTRACTIVE H⋯H INTERACTION
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BADER'S THEORY
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CRYSTAL STRUCTURE
dc.subject
THEORETICAL CHARACTERIZATION
dc.subject.classification
Química Inorgánica y Nuclear
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Structural and theoretical characterization of a new twisted 4′-substituted terpyridine compound: 4′-(isoquinolin-4-yl)-2,2′:6′,2′′-terpyridine
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2020-11-05T15:04:26Z
dc.journal.volume
72
dc.journal.pagination
932-938
dc.journal.pais
Reino Unido
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dc.description.fil
Fil: Granifo, Juan. Universidad de La Frontera; Chile
dc.description.fil
Fil: Arévalo, Beatriz. Universidad de La Frontera; Chile
dc.description.fil
Fil: Gaviño, Rubén. Universidad Nacional Autónoma de México; México
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. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; 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/http://dx.doi.org/10.1107/S2053229616016533
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://scripts.iucr.org/cgi-bin/paper?S2053229616016533
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