Solvothermal synthesis, crystal structure, thermal, magnetic properties and DFT computations of a Ytterbium(III) complex derived from pyridine-2,6-dicarboxylic acid

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dc.authoridGilani, Mazhar/0000-0003-0366-4374
dc.authoridDege, Necmi/0000-0003-0660-4721
dc.contributor.authorSharif, Shahzad
dc.contributor.authorSaeed, Maham
dc.contributor.authorDege, Necmi
dc.contributor.authorBano, Rehana
dc.contributor.authorAhmad, Saeed
dc.contributor.authorGilani, Mazhar Amjad
dc.contributor.authorSahin, Onur
dc.date.accessioned2025-03-23T19:39:22Z
dc.date.available2025-03-23T19:39:22Z
dc.date.issued2022
dc.departmentSinop Üniversitesi
dc.description.abstractA new ytterbium(III) complex, (DMAH(2))(3)[Yb(Pydc)(3)].4H(2)O (1) {Pydc = Pyridine-2,6-dicarboxylate anion, DMAH(2) = Dimethylammonium} has been prepared under mild solvothermal conditions and character-ized by elemental analysis, IR spectroscopy, thermal analysis and single crystal X-ray diffraction. The DMAH2 molecules in 1 , generated in situ from hydrolysis of N,N-dimethylformamide are responsible to assemble 2D coordination polymer through N-H center dot center dot center dot O and O-H center dot center dot center dot O h ydrogen bonding. Magnetic suscepti-bility measurements indicate that the complex ( 1 ) obeys the Curie Weiss law and the overall magnetic behavior is typical for the presence of weak antiferromagnetic exchange coupling interactions. Theoretical data for geometrical parameters of complex 1 agree well with the experimental data. Large HOMO-LUMO energy gap of 4.33 eV has provided kinetic stability to the complex 1 . NBO analysis reflects that in-tramolecular charge transfer occurred between ligand and metal orbitals with the highest stabilization energy of 1024.04 kcal/mol. The negative electrostatic potential at the nitrogen and dianionic pyridine-2,6-dicarboxylate regions confirms that these are dynamic locations for Yb(III) binding. (c) 2022 Elsevier B.V. All rights reserved.
dc.description.sponsorshipGovernment College University Lahore
dc.description.sponsorshipDr Shahzad Sharif reports financial support was provided by Government College University Lahore. Dr Shahzad Sharif reports a relationship with Government College University Lahore that includes: employment. Not applicable.
dc.identifier.doi10.1016/j.molstruc.2022.132877
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85127037232
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2022.132877
dc.identifier.urihttps://hdl.handle.net/11486/6332
dc.identifier.volume1260
dc.identifier.wosWOS:000790561500002
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectYtterbium(III)
dc.subjectPyridine-26-dicarboxylic acid
dc.subjectIn situ molecules
dc.subjectMagnetic properties
dc.subjectDFT computation
dc.titleSolvothermal synthesis, crystal structure, thermal, magnetic properties and DFT computations of a Ytterbium(III) complex derived from pyridine-2,6-dicarboxylic acid
dc.typeArticle

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