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<p>The molecular structure and spectral characteristics (FT-IR and UV–Vis) of the new spiro compound, 3-(2-(2-hydroxyphenyl)hydrazono)-1,5-dioxaspiro[5.5]undecane-2,4-dione (HD), were computed using DFT/B3LYP/6-31G(d, p) and compared to experimental spectra. A single-crystal XRD study revealed that the HD molecule was linked by O5 − H5A··O1 intermolecular interactions. The band gap of HOMO–LUMO energy estimates ranged between − 5.936 and − 2.222&#xa0;eV. The large gap energy (3.714&#xa0;eV) of HD implied that the molecule had higher stability. MEP surface analysis gave its nucleophilic and electrophilic attack sites. Natural bond orbital (NBO) study revealed the kind and direction of charge transfer, as well as the stabilization energies of HD. Hirshfeld surface analysis was utilized to explain that H···H interaction makes up the majority (45.8%) in HD. Finally, the HD molecule was confirmed to be stable up to 154 ℃ using TG/DSC.</p>

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Theoretical and experimental study on a new spiro compound 3-(2-(2-hydroxyphenyl)hydrazono)-1,5-dioxaspiro[5.5]undecane-2,4-dione

  • 期刊论文

  • 发表日期：

    2025年6月3日

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  • Yunju Zhang,
  • Xia Wang,
  • Wulan Zeng

摘要

The molecular structure and spectral characteristics (FT-IR and UV–Vis) of the new spiro compound, 3-(2-(2-hydroxyphenyl)hydrazono)-1,5-dioxaspiro[5.5]undecane-2,4-dione (HD), were computed using DFT/B3LYP/6-31G(d, p) and compared to experimental spectra. A single-crystal XRD study revealed that the HD molecule was linked by O5 − H5A··O1 intermolecular interactions. The band gap of HOMO–LUMO energy estimates ranged between − 5.936 and − 2.222 eV. The large gap energy (3.714 eV) of HD implied that the molecule had higher stability. MEP surface analysis gave its nucleophilic and electrophilic attack sites. Natural bond orbital (NBO) study revealed the kind and direction of charge transfer, as well as the stabilization energies of HD. Hirshfeld surface analysis was utilized to explain that H···H interaction makes up the majority (45.8%) in HD. Finally, the HD molecule was confirmed to be stable up to 154 ℃ using TG/DSC.