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Exploring Novel Interfacial Charge Transfer Complexes Between TiO2 and Flavonoids: Theoretical Study.

Dušan N Sredojević1, Miriama Malček Šimunková2, Đorđe Trpkov1

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Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|March 10, 2025
PubMed
Summary

This study explores using flavonoids as ligands to create novel titanium dioxide (TiO2) materials with improved light absorption. These new titanium dioxide-based complexes show enhanced antioxidant properties, making them promising for various applications.

Keywords:
DFTFlavonoidsICT complexesRadical ScavengingTitanium Dioxide

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Quantum Chemistry

Background:

  • Titanium dioxide (TiO2) materials have limited spectral properties.
  • Interfacial charge transfer (ICT) complexes offer a route to enhance material properties.
  • Flavonoids are natural compounds with known antioxidant activities.

Purpose of the Study:

  • To investigate the potential of six different flavonoids as ligands for creating novel TiO2-based ICT complexes.
  • To computationally assess the stability and spectral properties of these new complexes.
  • To evaluate the antioxidant potential of the synthesized TiO2-flavonoid complexes.

Main Methods:

  • Density Functional Theory (DFT) calculations were employed.
  • Bader's Quantum Theory of Atoms in Molecules (QTAIM) analysis confirmed coordination.
  • Thermochemistry calculations assessed radical scavenging potential.

Main Results:

  • Stable bidentate Ti-O coordination was confirmed between TiO2 and flavonoids.
  • Calculated band gaps for ICT complexes ranged from 1.95-2.15 eV, significantly lower than pristine TiO2 (3.20 eV).
  • Flavonoids with an OH group at position 3 of the C ring (myricetin, quercetin) yielded the lowest band gaps, enabling visible light absorption.
  • The formed ICT complexes exhibited enhanced radical scavenging potential compared to parent flavonoids.

Conclusions:

  • TiO2-based ICT complexes synthesized with flavonoids demonstrate improved spectral properties, enabling visible light absorption.
  • These novel complexes possess superior antioxidant capabilities compared to the original flavonoids.
  • The findings suggest potential applications for these enhanced TiO2-flavonoid materials.