Scholarlink

Abstract <p>This work presents an experimental and theoretical study of an aromatic nitrogen-containing ligand and its halotin complex, aiming to link molecular structure, interactions and nonlinear optical (NLO) properties. The geometries obtained from X-ray diffraction and DFT calculations are consistent, and the UV‑visible spectra reveal mainly intra-ligand transitions in the ultraviolet. Electronic analysis shows a lower HOMO–LUMO gap for the ligand than for the complex, as well as anisotropic polarisation associated with σ holes along the Sn–Cl bond. Reactivity descriptors indicate increased electronegativity, hardness and electrophilicity for the complex. The study of non-covalent interactions highlights the predominance of van&#xa0;der Waals forces, with some localized attractive interactions. In terms of NLO, the ligand exhibits higher first-order hyperpolarizability (β<sub>0</sub>), while the complex is characterised by enhanced average polarizability (α) and second-order hyperpolarizability (γ), as well as increased dynamic response at 532 nm. Together, these findings provide avenues for the design of organic-inorganic hybrid materials suitable for second- and third-order optical applications.</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

Electronic Structure, Nonlinear Optical Response, and Non-Covalent Interactions in Bi-(2-Amino-5-Methylpyridinium) Hexachlorostannate: Experimental and DFT Investigation

  • 期刊论文

  • 发表日期：

    2026年5月20日

查看全文
  • Zohra Douaa Benyahlou,
  • Mohammed Hadj Mortada Belhachemi,
  • Abderrazek Oueslati,
  • Ömer Tamer,
  • Salem Yahiaoui,
  • Mansour Azayez,
  • Youcef Megrouss,
  • Sidahmed Kaas,
  • Abdelkader Chouaih,
  • Yusuf Atalay

摘要

Abstract

This work presents an experimental and theoretical study of an aromatic nitrogen-containing ligand and its halotin complex, aiming to link molecular structure, interactions and nonlinear optical (NLO) properties. The geometries obtained from X-ray diffraction and DFT calculations are consistent, and the UV‑visible spectra reveal mainly intra-ligand transitions in the ultraviolet. Electronic analysis shows a lower HOMO–LUMO gap for the ligand than for the complex, as well as anisotropic polarisation associated with σ holes along the Sn–Cl bond. Reactivity descriptors indicate increased electronegativity, hardness and electrophilicity for the complex. The study of non-covalent interactions highlights the predominance of van der Waals forces, with some localized attractive interactions. In terms of NLO, the ligand exhibits higher first-order hyperpolarizability (β0), while the complex is characterised by enhanced average polarizability (α) and second-order hyperpolarizability (γ), as well as increased dynamic response at 532 nm. Together, these findings provide avenues for the design of organic-inorganic hybrid materials suitable for second- and third-order optical applications.