Diaquabis(5-methoxyindole-2-carboxylato)bis(3-picoline)nickel(II) Complex: Synthesis, Characterization, XRD, TGA, DFT and HSA

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dc.contributor.authorCebe, Demet
dc.contributor.authorHeren, Zerrin
dc.contributor.authorDemircioglu, Zeynep
dc.contributor.authorBuyukgungor, Orhan
dc.date.accessioned2025-03-23T19:34:45Z
dc.date.available2025-03-23T19:34:45Z
dc.date.issued2018
dc.departmentSinop Üniversitesi
dc.description.abstractA new complex of diaquabis(5-methoxyindole-2-carboxylato)bis(3-picoline)nickel(II) (Ni(5-MeOI2CA)(2)(3-pic)(2)(H2O)(2)), was synthesized for the first time and characterized by elemental analysis, FT-IR and electronic spectroscopy (UV-Vis) and single-crystal X-ray diffraction (XRD) techniques. The thermal degradation of the Ni(II) complex was investigated using thermogravimetric and differential thermal analyses techniques in oxygen atmosphere. The molecular structure of the complex was determined by single crystal X-ray diffraction technique. Hirshfeld surface analysis (HSA) investigated the packing modes and intermolecular interactions in molecular crystals, as they provide a visual picture of intermolecular interactions. In addition, all computational studies at B3LYP/6-311++G(d,p) were carried out for theoretical characterization of Ni(II) complex. The optimized geometry results, which were well represented the X-ray data, were shown that the chosen of DFT/B3LYP/6-311++G(d,p) was a successful choice for title compound. After a successful optimization, FMOs, chemical activity, non-linear optical properties (NLO), molecular electrostatic potential (MEP), Mulliken population (MPA), natural population analyses (NPA), Fukui function analysis (FFA) and natural bond orbital analysis (NBO), which could not obtained by experimental ways, were calculated and investigated. The computed of net charges and chemical activity studies which helped to identifying the electrophilic/nucleophilic nature.
dc.description.sponsorshipOndokuz Mayis University Scientific Research Projects Coordination Unit [PYO.FEN.1904.17.005]
dc.description.sponsorshipThis work was supported by Ondokuz Mayis University Scientific Research Projects Coordination Unit. Project Number: PYO.FEN.1904.17.005, 2017. The authors acknowledge Advanced Technology Application and Research Center, Ondokuz Mayis University, Turkey, for the use of the Bruker Tensor 27 FT-IR diffractometer and TA Q600 STD for TGA analysis.
dc.identifier.doi10.1080/15421406.2018.1539379
dc.identifier.endpage125
dc.identifier.issn1542-1406
dc.identifier.issn1563-5287
dc.identifier.issue1
dc.identifier.scopus2-s2.0-85063876834
dc.identifier.scopusqualityQ4
dc.identifier.startpage112
dc.identifier.urihttps://doi.org/10.1080/15421406.2018.1539379
dc.identifier.urihttps://hdl.handle.net/11486/5729
dc.identifier.volume667
dc.identifier.wosWOS:000463627300009
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherTaylor & Francis Ltd
dc.relation.ispartofMolecular Crystals and Liquid Crystals
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectX-ray diffraction method
dc.subjectFT-IR and UV-Vis
dc.subjectTGA
dc.subjectHirshfeld surfaces
dc.subjectComputational method
dc.titleDiaquabis(5-methoxyindole-2-carboxylato)bis(3-picoline)nickel(II) Complex: Synthesis, Characterization, XRD, TGA, DFT and HSA
dc.typeArticle

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