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<p>Continuous efforts are being made to explore novel strategies for designing high-performance nonlinear optical (NLO) materials through the introduction of excess electrons. One promising approach is to design alkalides based on tetraza-18-crown-6 ether molecule. We present these alkalides as an excess electron system, their electronic and thermodynamic stability is evaluated through vertical ionization potential and interaction energies (-46.75 to -61.54 kcal/mol). Natural bond orbital charge transfers, charge density difference (CDD) analysis, and frontier molecular orbital analyses confirm the alkalides nature of complexes, with negative charge, excess electrons, and HOMO (highest occupied molecular orbital) density located at outer doped alkali metals. The small HOMO–LUMO gaps (3.21 to 4.39 eV) of complexes compared to the pure cage (9.36 eV) indicate their high reactivity. UV–visible absorption spectra confirm their high ultra-transparency, and the maximum first static hyperpolarizability (1.34 × 10<sup>5</sup> au) is observed for the K<sup>+</sup>(AOCE)Li<sup>−</sup> complex. The higher β<sub>HRS</sub> values suggest strong nonlinearity, while a larger dipolar ratio (DR) predicts asymmetric behavior. Applying an external electric field further enhances hyperpolarizability, particularly in Li<sup>+</sup>(AOCE)K<sup>−</sup>. These results offer new insights into designing stable, high-performance NLO materials.</p>

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Thermodynamic and Electronic Stability of Alkalides Based on Tetraza-18-Crown-6 Ether Complexes for Enhanced Nonlinear Optical Performance

  • 期刊论文

  • 发表日期：

    2025年10月22日

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  • Sidra Yasmeen,
  • Riaz Hussain,
  • Jabir Hussain,
  • Muhammad Durair Sajjad Haider,
  • Khaled Fahmi Fawy,
  • Ajaz Hussain,
  • Khurshid Ayub

摘要

Continuous efforts are being made to explore novel strategies for designing high-performance nonlinear optical (NLO) materials through the introduction of excess electrons. One promising approach is to design alkalides based on tetraza-18-crown-6 ether molecule. We present these alkalides as an excess electron system, their electronic and thermodynamic stability is evaluated through vertical ionization potential and interaction energies (-46.75 to -61.54 kcal/mol). Natural bond orbital charge transfers, charge density difference (CDD) analysis, and frontier molecular orbital analyses confirm the alkalides nature of complexes, with negative charge, excess electrons, and HOMO (highest occupied molecular orbital) density located at outer doped alkali metals. The small HOMO–LUMO gaps (3.21 to 4.39 eV) of complexes compared to the pure cage (9.36 eV) indicate their high reactivity. UV–visible absorption spectra confirm their high ultra-transparency, and the maximum first static hyperpolarizability (1.34 × 105 au) is observed for the K+(AOCE)Li− complex. The higher βHRS values suggest strong nonlinearity, while a larger dipolar ratio (DR) predicts asymmetric behavior. Applying an external electric field further enhances hyperpolarizability, particularly in Li+(AOCE)K−. These results offer new insights into designing stable, high-performance NLO materials.