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dc.contributor.author
Baishya, Trishnajyoti
dc.contributor.author
Gomila, Rosa M.
dc.contributor.author
BarceloOliver, Miquel
dc.contributor.author
Gil, Diego Mauricio
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dc.contributor.author
Bhattacharyya, Manjit K.
dc.contributor.author
Frontera, Antonio
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dc.date.available
2024-08-01T11:08:34Z
dc.date.issued
2023-02
dc.identifier.citation
Baishya, Trishnajyoti; Gomila, Rosa M.; BarceloOliver, Miquel; Gil, Diego Mauricio; Bhattacharyya, Manjit K.; et al.; Supramolecular Assemblies in Pyridine- and Pyrazole-Based Coordination Compounds of Co(II) and Ni(II): Characterization, Hirshfeld Analysis and Theoretical Studies; MDPI; Crystals; 13; 2; 2-2023; 1-19
dc.identifier.issn
2073-4352
dc.identifier.uri
http://hdl.handle.net/11336/241425
dc.description.abstract
Two new Ni(II) and Co(II) coordination compounds, viz., [Ni(H2O)5(DMAP)](IPhth)·2H2O (1) and [Co(Hdmpz)4(H2O)2]Cl2 (2) (where DMAP = 4-dimethylaminopyridine, IPhth = Isophthalate, Hdmpz = 3,5-dimethylpyrazole),were synthesized and characterized using elemental analysis, TGA, spectroscopic (FTIR and electronic) and single-crystal X-ray diffraction techniques. Compound 1 crystallizes as a co-crystal hydrate of Ni(II), whereas compound 2 is a mononuclear compound of Co(II). The crystal structure analysis of compound 1 reveals the presence of various non-covalent interactions such as anion–π, π–π, C–H∙∙∙π, C–H∙∙∙C, etc., which stabilize the layered assembly of the compound. In compound 2, enclathration of counter chloride ions within the supramolecular trimeric host cavity plays a crucial role in the stabilization of the compound. The non-covalent interactions observed in the crystal structures were further studied theoretically, focusing on the cooperative π-stacking interactions between the DMAP and IPhth counter-ions in 1. To identify the non-covalent interactions of the compounds, Hirshfeld surfaces and their associated two-dimensional fingerprint regions were analyzed. Theoretical calculations confirm that H-bonding interactions combined with the π-stacking contacts are crucial synthons for the solid-state stability of compound 1.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
MDPI
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by/2.5/ar/
dc.subject
CO-CRYSTAL HYDRATE
dc.subject
COOPERATIVE Π-STACKING
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DFT CALCULATIONS
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ENCLATHRATION
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SUPRAMOLECULAR ASSEMBLIES
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
Supramolecular Assemblies in Pyridine- and Pyrazole-Based Coordination Compounds of Co(II) and Ni(II): Characterization, Hirshfeld Analysis and Theoretical Studies
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2024-04-17T13:07:05Z
dc.journal.volume
13
dc.journal.number
2
dc.journal.pagination
1-19
dc.journal.pais
Suiza
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dc.description.fil
Fil: Baishya, Trishnajyoti. Cotton University; India
dc.description.fil
Fil: Gomila, Rosa M.. Universitat de Les Illes Balears; España
dc.description.fil
Fil: BarceloOliver, Miquel. Universitat de Les Illes Balears; España
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
dc.description.fil
Fil: Bhattacharyya, Manjit K.. Cotton University; India
dc.description.fil
Fil: Frontera, Antonio. Universitat de Les Illes Balears; España
dc.journal.title
Crystals
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.3390/cryst13020203
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