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<p>A series of hydrazone derivatives of diazatricyclo[4.3.1.1<sup>3</sup>,⁸]undecane (3a–3d) were synthesized and characterized spectroscopically. DFT calculations at the B3LYP/6-311G(d,p) level showed that compound 3c had the smallest HOMO–LUMO gap (0.027 eV), indicating high electronic reactivity and suitability for optoelectronic applications, while 3d exhibited the largest gap (0.134 eV), suggesting high chemical stability. MEP and Mulliken analyses confirmed strong nucleophilic sites in 3a and 3c, with 3d displaying a balanced charge distribution. UV–Vis spectra revealed extended conjugation in 3c with absorption near 1100 nm. Thermodynamic analysis ranked 3b as the most stable and energy-efficient compound. These findings support the potential of these molecules in optical and electronic materials development.</p>

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Structural and electronic properties of novel diazahomoadamantane-based hydrazones: synthesis, characterization, and DFT insights

  • 期刊论文

  • 发表日期：

    2025年6月3日

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  • Bshair Ali Sadeq,
  • Rahman Tama Alasadi,
  • Sajid Hassan Guzar

摘要

A series of hydrazone derivatives of diazatricyclo[4.3.1.13,⁸]undecane (3a–3d) were synthesized and characterized spectroscopically. DFT calculations at the B3LYP/6-311G(d,p) level showed that compound 3c had the smallest HOMO–LUMO gap (0.027 eV), indicating high electronic reactivity and suitability for optoelectronic applications, while 3d exhibited the largest gap (0.134 eV), suggesting high chemical stability. MEP and Mulliken analyses confirmed strong nucleophilic sites in 3a and 3c, with 3d displaying a balanced charge distribution. UV–Vis spectra revealed extended conjugation in 3c with absorption near 1100 nm. Thermodynamic analysis ranked 3b as the most stable and energy-efficient compound. These findings support the potential of these molecules in optical and electronic materials development.