Scholarlink

<p>The reaction of bidentate-S, N-thione Schiff base ligand, Phenyl (E)-2-(1-phenylethylidene)-hydrazine-1-carbodithioate (PPEHCDT) with NiCl<sub>2</sub>.3H<sub>2</sub>O produced a neutral Ni<sup>II</sup>(S, N)<sub>2</sub> complex with cis form as kinetic favor isomer. Various physicochemical techniques, including EDX, FAB-MS, UV-Vis, IR, CHN, and XRD-crystal analysis, were employed to characterize the desired complex. These techniques provided evidence supporting the coordination of the ligand with the Ni-center, as indicated by the neutral <i>cis</i>-Ni(L)<sub>2</sub> formula. The XRD-results revealed a <i>cis</i>-isomer as anionic S-thiol and <i>bis</i>-bidentate-N-azomethine, as well as a slightly distorted square planar neutral <i>cis</i>-Ni(PPEHCDT)<sub>2</sub> complex. In contrast, the DFT simulation supported a distorted tetrahedral as favor geometry, despite the fact that the XRD/DFT structural parameters results agreed. Moreover, the Molecular Electrostatic Potential (MEP) together with the Hirshfeld Surface Analysis (HSA) confirmed the XRD seen in appearance of the Heteromeric sub-synthons <i>via</i> C-H<sub>…</sub>.πPh and C-H···S interactions. Moreover, the TG/DTG technique exhibited a high level of stability (∼ 250&#xa0;°C) and a two-step thermal degradation process for the prepared <i>cis</i>-Ni(PPEHCDT)<sub>2</sub> complex. Furthermore, it has been observed that the molecular docking of 1BNA-DNA with the free ligand is superior to that of the <i>cis</i>-Ni(PPEHCDT)<sub>2</sub> complex due to the presence of two H-bonds with a larger binding energy as opposed to a single H-bond with a lower binding energy.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Synthesis, physicochemical, XRD/HSA-interactions, heteromeric [CH···Cl/CH···πPh] synthon, DFT, thermal and 1BNA-DNA molecular coupling of cis-Ni(S, N)2 complex using hydrazine carbodithioate schiff base

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2025年4月22日

查看全文
  • Ahmed Boshaala,
  • Nawaf Al-Maharik,
  • Hisham Qrareya,
  • Abrahem F. Abrahem,
  • Iman Muhmoud,
  • Ibtisam Kaziri,
  • Rabia Alghazeer,
  • Nagi Greesh,
  • Abdelkader Zarrouk,
  • Khalil Shalalin,
  • Ismail Warad

摘要

The reaction of bidentate-S, N-thione Schiff base ligand, Phenyl (E)-2-(1-phenylethylidene)-hydrazine-1-carbodithioate (PPEHCDT) with NiCl2.3H2O produced a neutral NiII(S, N)2 complex with cis form as kinetic favor isomer. Various physicochemical techniques, including EDX, FAB-MS, UV-Vis, IR, CHN, and XRD-crystal analysis, were employed to characterize the desired complex. These techniques provided evidence supporting the coordination of the ligand with the Ni-center, as indicated by the neutral cis-Ni(L)2 formula. The XRD-results revealed a cis-isomer as anionic S-thiol and bis-bidentate-N-azomethine, as well as a slightly distorted square planar neutral cis-Ni(PPEHCDT)2 complex. In contrast, the DFT simulation supported a distorted tetrahedral as favor geometry, despite the fact that the XRD/DFT structural parameters results agreed. Moreover, the Molecular Electrostatic Potential (MEP) together with the Hirshfeld Surface Analysis (HSA) confirmed the XRD seen in appearance of the Heteromeric sub-synthons via C-H….πPh and C-H···S interactions. Moreover, the TG/DTG technique exhibited a high level of stability (∼ 250 °C) and a two-step thermal degradation process for the prepared cis-Ni(PPEHCDT)2 complex. Furthermore, it has been observed that the molecular docking of 1BNA-DNA with the free ligand is superior to that of the cis-Ni(PPEHCDT)2 complex due to the presence of two H-bonds with a larger binding energy as opposed to a single H-bond with a lower binding energy.