2 Aralık 2025 Diğer Açık Erişim

Şahin, Zarife Sibel; Kartal, Zeki

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  "@context": "https://schema.org/", 
  "@id": 286449, 
  "@type": "CreativeWork", 
  "creator": [
    {
      "@id": "https://orcid.org/0000-0003-2745-7871", 
      "@type": "Person", 
      "affiliation": "Sinop \u00dcniversitesi", 
      "name": "\u015eahin, Zarife Sibel"
    }, 
    {
      "@id": "https://orcid.org/0000-0001-9739-0858", 
      "@type": "Person", 
      "affiliation": "Dumlup\u0131nar \u00dcniversitesi", 
      "name": "Kartal, Zeki"
    }
  ], 
  "datePublished": "2025-12-02", 
  "description": "<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>", 
  "identifier": 286449, 
  "inLanguage": {
    "@type": "Language", 
    "alternateName": "eng", 
    "name": "English"
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  "license": "https://creativecommons.org/licenses/by-nc/4.0/", 
  "name": "Synthesis, characterization, and theoretical study of new cocrystals and charge-transfer compounds", 
  "url": "https://aperta.ulakbim.gov.tr/record/286449"
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