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<p>N,N′-Diformohydrazide was synthesized in 89% yield from hydrazine hydrate and formic acid and characterized by single-crystal X-ray diffraction at 100&#xa0;K. The compound crystallizes in the monoclinic space group <i>P</i>2<sub>1</sub><i>/n</i>. The molecule is planar, and the crystal packing is dominated by N—H···O and C—H···O hydrogen bonds that build corrugated two-dimensional sheets, with H···O contacts identified as the major contributor in Hirshfeld surface analysis. DFT calculations at the ωB97X-D/6-311 + + G(d, p) level reveal a large HOMO—LUMO gap and a high ionization potential, consistent with an electronically stable, hard molecule. NBO analysis identifies a strong nitrogen lone-pair → C =O π* delocalization that accounts for the resonance-assisted character of the hydrazide linkage. MESP, atomic-charge, Fukui, and QTAIM analyses converge on the carbonyl oxygens as the principal hydrogen-bond acceptors and the N—H protons as the principal donors. DPPH, CUPRAC, ABTS, and superoxide assays show only weak radical-scavenging activity relative to BHA and BHT, in line with the predicted electronic stability. Molecular docking against <i>Helicobacter pylori</i> protein targets returned weak-to-moderate binding scores (best score − 4.8&#xa0;kcal/mol) and is reported as a preliminary in silico screen.</p>

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Synthesis, crystal structure at 100 K, Hirshfeld surface analysis, DFT calculations, antioxidant evaluation and molecular docking study of N,N′-diformohydrazide

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年6月14日

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  • Ahlam Bouhraoua,
  • Mouslim Messali,
  • Assia Sid,
  • Hassane Lgaz,
  • Rafika Bouchene,
  • Ilhem Selatnia,
  • Noureddine El Messaoudi,
  • Ahmed G. Soliman,
  • Awad A. Alrashdi,
  • Mortaga M. Abou-krisha

摘要

N,N′-Diformohydrazide was synthesized in 89% yield from hydrazine hydrate and formic acid and characterized by single-crystal X-ray diffraction at 100 K. The compound crystallizes in the monoclinic space group P21/n. The molecule is planar, and the crystal packing is dominated by N—H···O and C—H···O hydrogen bonds that build corrugated two-dimensional sheets, with H···O contacts identified as the major contributor in Hirshfeld surface analysis. DFT calculations at the ωB97X-D/6-311 + + G(d, p) level reveal a large HOMO—LUMO gap and a high ionization potential, consistent with an electronically stable, hard molecule. NBO analysis identifies a strong nitrogen lone-pair → C =O π* delocalization that accounts for the resonance-assisted character of the hydrazide linkage. MESP, atomic-charge, Fukui, and QTAIM analyses converge on the carbonyl oxygens as the principal hydrogen-bond acceptors and the N—H protons as the principal donors. DPPH, CUPRAC, ABTS, and superoxide assays show only weak radical-scavenging activity relative to BHA and BHT, in line with the predicted electronic stability. Molecular docking against Helicobacter pylori protein targets returned weak-to-moderate binding scores (best score − 4.8 kcal/mol) and is reported as a preliminary in silico screen.