2 Aralık 2025 Diğer Açık Erişim

Şahin, Zarife Sibel; Kartal, Zeki

Dublin Core

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  <dc:creator>Şahin, Zarife Sibel</dc:creator>
  <dc:creator>Kartal, Zeki</dc:creator>
  <dc:date>2025-12-02</dc:date>
  <dc:description>This 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: C8H14O4·2(C6H4N2), C5H7N2·NCS, and Ni(CN)4·2(C5H7N2)·2(H2O) for compounds 1, 2, and 3, respectively. Crystallographic analysis showed that the compounds crystallize in the space groups P , P21/n and C2/m, respectively. Their molecular packing is stabilized by a network of hydrogen bonds (C–H∙∙∙O, O–H∙∙∙N, N–H∙∙∙N, N–H∙∙∙S, O–H∙∙∙N, and N–H∙∙∙O) and noncovalent interactions (C–H∙∙∙π and π∙∙∙π). Computational studies using Gaussian 03 and CrystalExplorer further elucidated their structural, magnetic, electrooptic, and electrochemical properties.</dc:description>
  <dc:identifier>https://aperta.ulakbim.gov.trrecord/286449</dc:identifier>
  <dc:identifier>oai:aperta.ulakbim.gov.tr:286449</dc:identifier>
  <dc:language>eng</dc:language>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>https://creativecommons.org/licenses/by-nc/4.0/</dc:rights>
  <dc:title>Synthesis, characterization, and theoretical study of new cocrystals and charge-transfer compounds</dc:title>
  <dc:type>info:eu-repo/semantics/other</dc:type>
  <dc:type>publication-other</dc:type>
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