Synthesis, characterization, and theoretical study of new cocrystals and charge-transfer compounds

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dc.contributor.authorSahin, Zarife Sibel
dc.contributor.authorKartal, Zeki
dc.date.accessioned2026-04-25T14:20:34Z
dc.date.available2026-04-25T14:20:34Z
dc.date.issued2025
dc.departmentSinop Üniversitesi
dc.description.abstractThis study used single-crystal X-ray diffraction, elemental analysis, infrared (IR) spectroscopy, theoretical nuclear magnetic resonance (NMR), and theoretical ultraviolet spectroscopy to characterize 3 newly synthesized crystalline compounds. Additionally, the nonlinear optical, highest occupied molecular orbital energies, lowest occupied molecular orbital energies, band gap, molecular electrostatic potential, and thermodynamic parameters of the 3 crystalline compounds were examined. The strong correlation between experimental IR spectra and theoretical NMR chemical shifts confirmed the accuracy of computational predictions. The molecular formulas of the 3 newly synthesized crystalline compounds, each containing different ligand molecules, were: C8H14O42(C6H4N2), C5H7N2NCS, and Ni(CN)42(C5H7N2)2(H2O) for compounds 1, 2, and 3, respectively. Crystallographic analysis showed that the compounds crystallize in the space groups P1, P21/n and C2/m, respectively. Their molecular packing is stabilized by a network of hydrogen bonds (C-H center dot center dot center dot O, O-H center dot center dot center dot N, N-H center dot center dot center dot N, N-H center dot center dot center dot S, O-H center dot center dot center dot N, and N-H center dot center dot center dot O) and noncovalent interactions (C-H center dot center dot center dot pi and pi center dot center dot center dot pi). Computational studies using Gaussian 03 and CrystalExplorer further elucidated their structural, magnetic, electrooptic, and electrochemical properties.
dc.identifier.doi10.55730/1300-0527.3766
dc.identifier.issn1300-0527
dc.identifier.issue6
dc.identifier.pmid41510065
dc.identifier.scopus2-s2.0-105027458098
dc.identifier.scopusqualityQ3
dc.identifier.trdizinid1392102
dc.identifier.urihttps://doi.org/10.55730/1300-0527.3766
dc.identifier.urihttps://search.trdizin.gov.tr/tr/yayin/detay/1392102
dc.identifier.urihttps://hdl.handle.net/11486/8637
dc.identifier.volume49
dc.identifier.wosWOS:001667219800004
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakTR-Dizin
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherTubitak Scientific & Technological Research Council Turkey
dc.relation.ispartofTurkish Journal of Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_WOS_20260420
dc.subject4-cyanopyridine (4CP)
dc.subjectsuberic acid (SA)
dc.subject4-aminopyridine (4AP)
dc.subjectisothiocyanate ion (NCS)-
dc.subjecttetracyanonickelate ion 6 [Ni(CN)4]2-
dc.subjectHirshfeld surface analysis
dc.titleSynthesis, characterization, and theoretical study of new cocrystals and charge-transfer compounds
dc.typeArticle

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