Synthesis and characterization of a series of lead complexes with (pyrazinyl)benzohydrazone ligand and theoretical studies of their supramolecular dimerization in solid state

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dc.authorscopusidGhodrat Mahmoudi / 15765751200
dc.authorwosidGhodrat Mahmoudi / AAB-6892-2022
dc.contributor.authorMahmoudi, Ghodrat
dc.contributor.authorGarcia-Santos, Isabel
dc.contributor.authorNovikov, Alexander S.
dc.contributor.authorKornilov, Dmitry A.
dc.contributor.authorFernández-Vazquez, Roi
dc.contributor.authorCastiñeiras, Alfonso
dc.contributor.authorZangrando, Ennio
dc.date.accessioned2025-04-17T10:31:21Z
dc.date.available2025-04-17T10:31:21Z
dc.date.issued2025
dc.departmentİstinye Üniversitesi, Mühendislik ve Doğa Bilimleri Fakültesi, Kimya Bölümü
dc.description.abstractWe have synthesized a series of lead complexes with pyrazinyl-4-methylbenzoylhydrazone (HPyz) and different anions as ancillary ligands, namely [Pb(HPyz)Cl2] (1), [Pb(Pyz)(NO2)] (2), [Pb(Pyz)(NO3)(H2O)] (3), [Pb(Pyz) (NO2)0.5(NO3)0.5(H2O)] (4), and [Pb(Pyz)(SCN)(H2O)] (5). These complexes have been characterized by 1H NMR, IR, and X-ray diffraction techniques. All the complexes show a comparable coordination mode of the organic ligand while the supramolecular crystal structure is addressed by the anions and coordinated water molecules when present. In fact, the solid state is characterized by it-stacking interactions between pyrazine and phenyl rings. In particular, inspection of X-ray data reveals dimerization of centrosymmetric related species of these lead complexes via various noncovalent interactions. To assess the nature of these intermolecular interactions, the Hirshfeld surface analysis and DFT calculations, followed by topological analysis of the electron density distribution within the QTAIM approach and NCI analysis, have been carried out for the model structures based on the experimental X-ray diffraction analysis data. The Hirshfeld surface analysis for the X-ray structures reveals that in all cases crystal packing is determined primarily by intermolecular contacts involving hydrogen atoms. The QTAIM analysis of model structures demonstrates the presence of bond critical points for various intermolecular interactions responsible for the supramolecular dimerization of the studied lead complexes in solid state.
dc.description.sponsorshipNational Cancer Institute RUDN University Ministry of Education and Science of the Russian Federation
dc.identifier.citationMahmoudi, G., Garcia-Santos, I., Novikov, A. S., Kornilov, D. A., Fernández-Vazquez, R., Castiñeiras, A., & Zangrando, E. (2025). Synthesis and characterization of a series of lead complexes with (pyrazinyl) benzohydrazone ligand and theoretical studies of their supramolecular dimerization in solid state. Inorganic Chemistry Communications, 114017.
dc.identifier.doi10.1016/j.inoche.2025.114017
dc.identifier.endpage10
dc.identifier.issn1387-7003
dc.identifier.issn1879-0259
dc.identifier.scopus2-s2.0-85216507126
dc.identifier.scopusqualityQ2
dc.identifier.startpage1
dc.identifier.urihttp://dx.doi.org/10.1016/j.inoche.2025.114017
dc.identifier.urihttps://hdl.handle.net/20.500.12713/6196
dc.identifier.volume174
dc.identifier.wosWOS:001419769000001
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorMahmoudi, Ghodrat
dc.institutionauthoridGhodrat Mahmoudi / 0000-0002-4846-5283
dc.language.isoen
dc.publisherElsevier b.v.
dc.relation.ispartofInorganic chemistry communications
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectComplex Dimerization
dc.subjectCrystal Structure
dc.subjectDFT Calculations
dc.subjectHirshfeld Surface Analysis
dc.subjectHydrazone Ligand
dc.subjectPb(II) Complex
dc.titleSynthesis and characterization of a series of lead complexes with (pyrazinyl)benzohydrazone ligand and theoretical studies of their supramolecular dimerization in solid state
dc.typeArticle

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