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<p>The study demonstrates that both metal identity and π-conjugation critically influence the electronic structure, stability, and potential anticancer activity of ferrocene-containing Schiff base and its derivative with an additional Ru(II) arene complex. NBO analysis reveals strong ligand-to-metal donation, with LPN → LP* Ru at 148.70&#xa0;kcal·mol⁻<sup>1</sup> and π(C64–C66) → LP*Fe at 89.74&#xa0;kcal·mol⁻<sup>1</sup>, indicating efficient electronic communication between the ligand and both metal centers. The extended π-conjugation within the ligand backbone enhances intra-ligand π → π* delocalization (up to 24.39&#xa0;kcal·mol⁻<sup>1</sup>), stabilizing the molecular framework and facilitating charge transfer. DORI/NCI/RDG analyses highlight that dispersive π–π stacking and van der Waals interactions around the ferrocene and arene moieties further reinforce structural rigidity. TD-DFT UV–Vis studies show that Ru coordination increases MLCT contributions (Ru 14–48%, Fe 6–9%) and red-shifts key transitions, consistent with enhanced charge-transfer capabilities. MD simulations against JNK3 indicate that the Ru(II) complex remains stably bound (ΔG<sub>bind</sub> ≈ −47.36 to −53.19&#xa0;kcal·mol⁻<sup>1</sup>), whereas the free ligand dissociates more readily (ΔG<sub>bind</sub> ≈ −13.94&#xa0;kcal·mol⁻<sup>1</sup>), suggesting that metal coordination and π-conjugation synergistically stabilize the active conformation. These findings illustrate that Ru(II) incorporation and ligand π-conjugation enhance structural stability, electronic delocalization, and potential anticancer efficacy.</p>

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Ligand-Controlled Charge Transfer and Structural Insights of a Ferrocene-Containing Schiff Base and Its Ru(II) Arene Derivative via DFT and Molecular Dynamics

  • 期刊论文

  • 发表日期：

    2026年4月17日

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  • Oussama Khaoua,
  • Fatiha Guenfoud,
  • Noura Benbellat

摘要

The study demonstrates that both metal identity and π-conjugation critically influence the electronic structure, stability, and potential anticancer activity of ferrocene-containing Schiff base and its derivative with an additional Ru(II) arene complex. NBO analysis reveals strong ligand-to-metal donation, with LPN → LP* Ru at 148.70 kcal·mol⁻1 and π(C64–C66) → LP*Fe at 89.74 kcal·mol⁻1, indicating efficient electronic communication between the ligand and both metal centers. The extended π-conjugation within the ligand backbone enhances intra-ligand π → π* delocalization (up to 24.39 kcal·mol⁻1), stabilizing the molecular framework and facilitating charge transfer. DORI/NCI/RDG analyses highlight that dispersive π–π stacking and van der Waals interactions around the ferrocene and arene moieties further reinforce structural rigidity. TD-DFT UV–Vis studies show that Ru coordination increases MLCT contributions (Ru 14–48%, Fe 6–9%) and red-shifts key transitions, consistent with enhanced charge-transfer capabilities. MD simulations against JNK3 indicate that the Ru(II) complex remains stably bound (ΔGbind ≈ −47.36 to −53.19 kcal·mol⁻1), whereas the free ligand dissociates more readily (ΔGbind ≈ −13.94 kcal·mol⁻1), suggesting that metal coordination and π-conjugation synergistically stabilize the active conformation. These findings illustrate that Ru(II) incorporation and ligand π-conjugation enhance structural stability, electronic delocalization, and potential anticancer efficacy.