2 Aralık 2025 Diğer Açık Erişim

Şahin, Zarife Sibel; Kartal, Zeki

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    <subfield code="a">&lt;p&gt;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&lt;sub&gt;8&lt;/sub&gt;H&lt;sub&gt;14&lt;/sub&gt;O&lt;sub&gt;4&lt;/sub&gt;&amp;middot;2(C&lt;sub&gt;6&lt;/sub&gt;H&lt;sub&gt;4&lt;/sub&gt;N&lt;sub&gt;2&lt;/sub&gt;), C&lt;sub&gt;5&lt;/sub&gt;H&lt;sub&gt;7&lt;/sub&gt;N&lt;sub&gt;2&lt;/sub&gt;&amp;middot;NCS, and Ni(CN)&lt;sub&gt;4&lt;/sub&gt;&amp;middot;2(C&lt;sub&gt;5&lt;/sub&gt;H&lt;sub&gt;7&lt;/sub&gt;N&lt;sub&gt;2&lt;/sub&gt;)&amp;middot;2(H&lt;sub&gt;2&lt;/sub&gt;O) for compounds 1, 2, and 3, respectively. Crystallographic analysis showed that the compounds crystallize in the space groups &lt;em&gt;P&lt;/em&gt; , &lt;em&gt;P&lt;/em&gt;2&lt;sub&gt;1&lt;/sub&gt;/&lt;em&gt;n&lt;/em&gt; and &lt;em&gt;C&lt;/em&gt;2/&lt;em&gt;m&lt;/em&gt;, respectively. Their molecular packing is stabilized by a network of hydrogen bonds (C&amp;ndash;H∙∙∙O, O&amp;ndash;H∙∙∙N, N&amp;ndash;H∙∙∙N, N&amp;ndash;H∙∙∙S, O&amp;ndash;H∙∙∙N, and N&amp;ndash;H∙∙∙O) and noncovalent interactions (C&amp;ndash;H∙∙∙&amp;pi; and &amp;pi;∙∙∙&amp;pi;). Computational studies using Gaussian 03 and CrystalExplorer further elucidated their structural, magnetic, electrooptic, and electrochemical properties.&lt;/p&gt;</subfield>
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    <subfield code="u">Sinop Üniversitesi</subfield>
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    <subfield code="a">Synthesis, characterization, and theoretical study of new cocrystals and charge-transfer compounds</subfield>
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