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<p>The synthesis of halogenated 2,3-dihydrobenzo[<i>b</i>] [1,4]thiazepines from chalcones was achieved using 2-aminothiophenol in acidic conditions. The structure of the resulting 2,3-dihydrobenzo[<i>b</i>] [1,4]thiazepine derivatives was determined using <sup>1</sup>H-NMR, <sup>13</sup>C-NMR, IR, and mass spectrometry techniques. The stereochemistry of these molecular hybrids was clearly determined through single-crystal X-ray diffraction techniques, supplemented by density functional theory methods. Halogen bonds are identified in the solid-state structure of <b>2b</b>, attributed to C-I···Br Type II halogen interactions. Hirshfeld surface analysis, three-dimensional fingerprints, the energy framework, and molecular electrostatic potentials were employed to assess these interactions. The NCI–RDG and QTAIM analysis were conducted to examine noncovalent interactions.</p>

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Computation and experimental investigation of halogenated 2,3-dihydrobenzo[b][1,4]thiazepine: XRD, DFT and NCIanalysis

  • 期刊论文

  • 发表日期：

    2025年11月22日

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  • Marole M. Maluleka,
  • Vusi G. Mbazima

摘要

The synthesis of halogenated 2,3-dihydrobenzo[b] [1,4]thiazepines from chalcones was achieved using 2-aminothiophenol in acidic conditions. The structure of the resulting 2,3-dihydrobenzo[b] [1,4]thiazepine derivatives was determined using 1H-NMR, 13C-NMR, IR, and mass spectrometry techniques. The stereochemistry of these molecular hybrids was clearly determined through single-crystal X-ray diffraction techniques, supplemented by density functional theory methods. Halogen bonds are identified in the solid-state structure of 2b, attributed to C-I···Br Type II halogen interactions. Hirshfeld surface analysis, three-dimensional fingerprints, the energy framework, and molecular electrostatic potentials were employed to assess these interactions. The NCI–RDG and QTAIM analysis were conducted to examine noncovalent interactions.