Mostrar el registro sencillo del ítem
dc.contributor.author
Setifi, Zouaoui
dc.contributor.author
Landeros-Rivera, Bruno
dc.contributor.author
Corfield, Peter W. R.
dc.contributor.author
Gil, Diego Mauricio
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.contributor.author
Contreras Garcia, Julia
dc.contributor.author
Setifi, Fatima
dc.contributor.author
Stoeckli-Evans, Helen
dc.date.available
2023-08-04T11:10:44Z
dc.date.issued
2022-08
dc.identifier.citation
Setifi, Zouaoui; Landeros-Rivera, Bruno; Corfield, Peter W. R.; Gil, Diego Mauricio; Contreras Garcia, Julia; et al.; Importance of non-covalent interactions in a nitrile anion metal-complex based on pyridine ligands: a theoretical and experimental approach; Elsevier Science; Journal of Molecular Structure; 1261; 8-2022; 1-9
dc.identifier.issn
0022-2860
dc.identifier.uri
http://hdl.handle.net/11336/206897
dc.description.abstract
The solvothermal synthesis and crystal structure of [bis(thiocyanato-κN)bis(tris(pyridin-2-yl-κN)amine)iron(II)] (1) are described. The structure obtained was i subjected to theoretical analysis of interaction energies and intra- and intermolecular bonding. This comprehensive study illustrates the richness of non-covalent interactions that are exhibited by nitrile anionmetal complexes. The neutral complex lies on a crystallographic two-fold axis. The iron atom is octahedrally coordinated, with two thiocyanato ligands in cis positions, and the two trispyridine ligands coordinated via the nitrogen atoms of just two of the three pyridine rings. Energy analysis of five significant dimers, supplemented by a detailed analysis of the Hirshfeld surfaces, indicates attractive interaction energies of up to 101 kJ, with the strongest dimer stabilized by bifurcated C–H⋯S hydrogen bonds and additional π⋯π interactions. Solid-state and molecular quantum mechanical calculations confirm the high-spin nature of the complex, which is also reflected in the Fe–N bond lengths, and highlights the relevance of intramolecular ligand-ligand interactions. From a combined analysis using the Quantum Theory of Atoms in Molecules and the Non-Covalent Interaction index it was possible to identify further specific intermolecular interactions contributing the stability of the crystal structure, such as the H⋯H bonds, as well as the presence of several delocalized van der Waals forces, which are mainly of dispersive origin.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
COORDINATION CHEMISTRY
dc.subject
CRYSTALLOGRAPHY
dc.subject
HIRSHFELD SURFACE
dc.subject
NON-COVALENT INTERACTIONS
dc.subject
QTAIM
dc.subject
QUANTUM CHEMICAL TOPOLOGY
dc.subject.classification
Química Inorgánica y Nuclear
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.subject.classification
Ciencias Químicas
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.title
Importance of non-covalent interactions in a nitrile anion metal-complex based on pyridine ligands: a theoretical and experimental approach
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2023-07-07T19:25:40Z
dc.journal.volume
1261
dc.journal.pagination
1-9
dc.journal.pais
Países Bajos
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Setifi, Zouaoui. No especifíca;
dc.description.fil
Fil: Landeros-Rivera, Bruno. Sorbonne University; Francia
dc.description.fil
Fil: Corfield, Peter W. R.. Fordham University; Estados Unidos
dc.description.fil
Fil: Gil, Diego Mauricio. Universidad Nacional de Tucumán. Instituto de Biotecnología Farmacéutica y Alimentaria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Biotecnología Farmacéutica y Alimentaria; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina
dc.description.fil
Fil: Contreras Garcia, Julia. Université Pierre et Marie Curie; Francia
dc.description.fil
Fil: Setifi, Fatima. No especifíca;
dc.description.fil
Fil: Stoeckli-Evans, Helen. University of Neuchâtel; Suiza
dc.journal.title
Journal of Molecular Structure
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.molstruc.2022.132885
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022286022005567
Archivos asociados