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

IF 2.3 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemphyschem Pub Date : 2025-03-10 DOI:10.1002/cphc.202500058

Dušan N Sredojević, Miriama Malček Šimunková, Đorđe Trpkov, Miljana Dukić, Vesna Lazić, Michal Malček

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引用次数: 0

Abstract

The formation of interfacial charge transfer (ICT) complexes with suitable ligands is an effective method to improve the spectral properties of materials based on titanium dioxide (TiO₂). In the presented work, six structurally different flavonoids are studied as potential ligands for synthesizing novel TiO₂-based ICT complexes using density functional theory (DFT). The formation of stable bidentate Ti-O coordination between the TiO₂ surface and studied flavonoids is confirmed by Bader's quantum theory of atoms in molecules (QTAIM) analysis. The calculated band gaps of the studied ICT complexes are within the range of 1.95-2.15 eV, which is significantly lower than the one of pristine TiO₂ (3.20 eV) and it corresponds to the absorption in the visible spectral region. The lowest band gaps were found for the ICT complexes with flavonoids containing the OH group at position 3 of the C ring (myricetin, quercetin). The thermochemistry calculations revealed that the formed ICT complexes possess increased radical scavenging potential when compared to their parent flavonoids, which are well-known as naturally occurring antioxidants.

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探索TiO2与类黄酮之间的新型界面电荷转移配合物：理论研究。

与合适的配体形成界面电荷转移（ICT）配合物是改善二氧化钛（TiO2）基材料光谱性能的有效方法。在本研究中，利用密度泛函理论（DFT）研究了六种结构不同的类黄酮作为合成新型二氧化钛基ICT配合物的潜在配体。通过Bader's quantum theory of atoms in molecules （QTAIM）分析证实了TiO2表面与所研究的类黄酮之间形成稳定的双齿Ti-O配位。计算得到的ICT配合物的带隙在1.95 ~ 2.15 eV之间，明显低于原始TiO2的带隙（3.20 eV），对应于可见光区的吸收。含B环3位羟基的黄酮类化合物（杨梅素、槲皮素）的ICT配合物带隙最小。热化学计算显示，与母体类黄酮相比，形成的ICT复合物具有更高的自由基清除能力，类黄酮是众所周知的天然抗氧化剂。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Chemphyschem 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

3.40%

发文量

425

审稿时长

1.1 months

期刊介绍： ChemPhysChem is one of the leading chemistry/physics interdisciplinary journals (ISI Impact Factor 2018: 3.077) for physical chemistry and chemical physics. It is published on behalf of Chemistry Europe, an association of 16 European chemical societies. ChemPhysChem is an international source for important primary and critical secondary information across the whole field of physical chemistry and chemical physics. It integrates this wide and flourishing field ranging from Solid State and Soft-Matter Research, Electro- and Photochemistry, Femtochemistry and Nanotechnology, Complex Systems, Single-Molecule Research, Clusters and Colloids, Catalysis and Surface Science, Biophysics and Physical Biochemistry, Atmospheric and Environmental Chemistry, and many more topics. ChemPhysChem is peer-reviewed.