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dc.contributor.author
Bazargan, Maryam
dc.contributor.author
Mirzaei, Masoud
dc.contributor.author
Hamid, Abdul Samad
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Kafshdar, Zahra Heydaralizadeh
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Ziaekhodadadian, Hoda
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Momenzadeh, Elham
dc.contributor.author
Mague, Joel T.
dc.contributor.author
Gil, Diego Mauricio
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dc.contributor.author
Gomila, Rosa M.
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Frontera, Antonio
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dc.date.available
2023-08-04T11:29:03Z
dc.date.issued
2022-10
dc.identifier.citation
Bazargan, Maryam; Mirzaei, Masoud; Hamid, Abdul Samad; Kafshdar, Zahra Heydaralizadeh; Ziaekhodadadian, Hoda; et al.; On the importance of π-stacking interactions in the complexes of copper and zinc bearing pyridine-2,6-dicarboxylic acid N -oxide and N-donor auxiliary ligands; Royal Society of Chemistry; CrystEngComm; 24; 38; 10-2022; 6677-6687
dc.identifier.issn
1466-8033
dc.identifier.uri
http://hdl.handle.net/11336/206905
dc.description.abstract
Three coordination complexes {[Cu(pydco)(pz)0.5(H2O)]·H2O}n (1), [Cu(pydco)(phen)(H2O)]·2H2O (2), and [Zn2(pydco)(phen)2Cl2]·2H2O (3) have been synthesized at room temperature using a mixed-ligand system including pyridine-2,6-dicarboxylic acid N-oxide (H2pydco) as O-donor as well as pyrazine (pz) and 1,10-phenanthroline (phen) as N,N′-bidentate donors. Single-crystal X-ray diffraction (XRD) revealed that 1 forms a 1D-coordination polymer through bridging pz units while 2 and 3 form discrete complexes in which endo-bidentate phen can only connect with one metal centre via a five-membered chelate ring. Also, pydco2− can form a six-membered chelate ring around the metal ion via the N-oxide oxygen and one carboxylate oxygen. However, another carboxylate group of this ligand can also participate in the coordination and create unique structures in 1 and 3. Subsequently, 1–3 can expand their structures into 2D-supramolecular networks through π⋯π stacking or H-bonding interactions. Recurrent π⋯π stacking motifs in all compounds have been further analyzed energetically using DFT calculations and characterized using the quantum theory of “atoms-in-molecules” (QTAIM) and noncovalent interaction plot (NCIPlot) index computational tools. In compound 3, cooperativity effects in π⋯π/π⋯π/π⋯π assemblies have been also analyzed.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Royal Society of Chemistry
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dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
COORDINATION COMPLEXES
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SINGLE CRYSTAL X-RAY DIFFRACTION
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HIRSHFELD SURFACES
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DFT
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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
On the importance of π-stacking interactions in the complexes of copper and zinc bearing pyridine-2,6-dicarboxylic acid N -oxide and N-donor auxiliary ligands
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2023-07-07T19:25:32Z
dc.identifier.eissn
1466-8033
dc.journal.volume
24
dc.journal.number
38
dc.journal.pagination
6677-6687
dc.journal.pais
Reino Unido
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dc.journal.ciudad
Londres
dc.description.fil
Fil: Bazargan, Maryam. Ferdowsi University of Mashhad; Irán
dc.description.fil
Fil: Mirzaei, Masoud. Ferdowsi University of Mashhad; Irán
dc.description.fil
Fil: Hamid, Abdul Samad. Ferdowsi University of Mashhad; Irán
dc.description.fil
Fil: Kafshdar, Zahra Heydaralizadeh. Ferdowsi University of Mashhad; Irán
dc.description.fil
Fil: Ziaekhodadadian, Hoda. Ferdowsi University of Mashhad; Irán
dc.description.fil
Fil: Momenzadeh, Elham. Ferdowsi University of Mashhad; Irán
dc.description.fil
Fil: Mague, Joel T.. University of Tulane; 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
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Fil: Gomila, Rosa M.. Universidad de las Islas Baleares; España
dc.description.fil
Fil: Frontera, Antonio. Universidad de las Islas Baleares; España
dc.journal.title
CrystEngComm
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1039/D2CE00656A
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://xlink.rsc.org/?DOI=D2CE00656A
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