2 Aralık 2025 Diğer Açık Erişim

Şahin, Zarife Sibel; Kartal, Zeki

Citation Style Language JSON

{
  "URL": "https://aperta.ulakbim.gov.tr/record/286449", 
  "abstract": "<p>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: C<sub>8</sub>H<sub>14</sub>O<sub>4</sub>&middot;2(C<sub>6</sub>H<sub>4</sub>N<sub>2</sub>), C<sub>5</sub>H<sub>7</sub>N<sub>2</sub>&middot;NCS, and Ni(CN)<sub>4</sub>&middot;2(C<sub>5</sub>H<sub>7</sub>N<sub>2</sub>)&middot;2(H<sub>2</sub>O) for compounds 1, 2, and 3, respectively. Crystallographic analysis showed that the compounds crystallize in the space groups <em>P</em> , <em>P</em>2<sub>1</sub>/<em>n</em> and <em>C</em>2/<em>m</em>, respectively. Their molecular packing is stabilized by a network of hydrogen bonds (C&ndash;H\u2219\u2219\u2219O, O&ndash;H\u2219\u2219\u2219N, N&ndash;H\u2219\u2219\u2219N, N&ndash;H\u2219\u2219\u2219S, O&ndash;H\u2219\u2219\u2219N, and N&ndash;H\u2219\u2219\u2219O) and noncovalent interactions (C&ndash;H\u2219\u2219\u2219&pi; and &pi;\u2219\u2219\u2219&pi;). Computational studies using Gaussian 03 and CrystalExplorer further elucidated their structural, magnetic, electrooptic, and electrochemical properties.</p>", 
  "author": [
    {
      "family": "\u015eahin", 
      "given": " Zarife Sibel"
    }, 
    {
      "family": "Kartal", 
      "given": " Zeki"
    }
  ], 
  "id": "286449", 
  "issued": {
    "date-parts": [
      [
        2025, 
        12, 
        2
      ]
    ]
  }, 
  "language": "eng", 
  "title": "Synthesis, characterization, and theoretical study of new cocrystals and charge-transfer compounds", 
  "type": "article"
}