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<p>Computational modeling of host–guest systems is essential to predicting how nanoencapsulation alters the physicochemical properties of molecules. In this work, we investigate the encapsulation of quercetin, a bioactive flavonoid, within a BNNT-H (10,10) nanotube using a two-layer ONIOM (QM/MM) approach (M062X and B3LYP/6–31 + G(d,p): UFF) with electronic embedding. We analyze structural changes, reactivity, UV–visible spectra, and the Excited State Intramolecular Proton Transfer (ESIPT) in three environments: gas phase, ethanol, and within the nanotube. The Results show that BNNT-H (10,10) nanotube induces a slight hypsochromic shift in both absorption and emission spectra, while the ESIPT reaction remains viable in all studied media.</p>

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Computational insights into the excited-state intramolecular proton transfer (ESIPT) of quercetin within hydrogenated boron nitride nanotubes

  • 期刊论文

  • 发表日期：

    2026年4月21日

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  • Sarra Benameur,
  • Meziane Brahimi

摘要

Computational modeling of host–guest systems is essential to predicting how nanoencapsulation alters the physicochemical properties of molecules. In this work, we investigate the encapsulation of quercetin, a bioactive flavonoid, within a BNNT-H (10,10) nanotube using a two-layer ONIOM (QM/MM) approach (M062X and B3LYP/6–31 + G(d,p): UFF) with electronic embedding. We analyze structural changes, reactivity, UV–visible spectra, and the Excited State Intramolecular Proton Transfer (ESIPT) in three environments: gas phase, ethanol, and within the nanotube. The Results show that BNNT-H (10,10) nanotube induces a slight hypsochromic shift in both absorption and emission spectra, while the ESIPT reaction remains viable in all studied media.