Artículo
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
Bazargan, Maryam; Mirzaei, Masoud; Hamid, Abdul Samad; Kafshdar, Zahra Heydaralizadeh; Ziaekhodadadian, Hoda; Momenzadeh, Elham; Mague, Joel T.; Gil, Diego Mauricio
; Gomila, Rosa M.; Frontera, Antonio
![Icon](/themes/CONICETDigital/images/conicet.png)
Fecha de publicación:
10/2022
Editorial:
Royal Society of Chemistry
Revista:
CrystEngComm
ISSN:
1466-8033
e-ISSN:
1466-8033
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
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.
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Articulos(INBIOFAL)
Articulos de INSTITUTO DE BIOTECNOLOGÍA FARMACEUTICA Y ALIMENTARIA
Articulos de INSTITUTO DE BIOTECNOLOGÍA FARMACEUTICA Y ALIMENTARIA
Citación
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
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