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 B 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.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1002/cphc.202500058 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Direct Integration of Spent LiMnO with High Voltage Aqueous Zinc-Manganese Redox Flow Batteries as a Practical Upcycling Process.
Small
March 2025
Department of Nanoenergy Engineering, Pusan National University, 50, Busan daehak-ro 63 beon-gil 2, Busan, Geumjeong-gu, 46241, Republic of Korea.
With the explosive growth of lithium-ion batteries (LIBs), research on the recycling of spent batteries is widely conducted. However, conventional processes involve complex procedures, high costs, and environmental issues. This study introduces the electrochemical upcycling of spent LiMnO (LMO) cathode material, incorporating pre-filtration (PF) and pre-reduction (PR) processes to enable its direct application in redox flow batteries (RFBs).
View Article and Find Full Text PDFAIE and ICT Synergistic Lysosome-Targeted Ratiometric Fluorescence Sensor for the Detection and Imaging of Th in the Liver of Zebrafish and Mice.
Anal Chem
March 2025
School of Chemistry and Chemical Engineering, Hunan Key Laboratory for the Design and Application of Actinide Complexes, University of South China, 28 Changsheng West Road, Hengyang, Hunan 421001, P. R. China.
The sensitive detection of the radioactive thorium (Th) ion with an oxidation state of +4 (Th) is of great significance for environmental protection and life safety. In this study, five fluorescence sensors with regulated donor-acceptor (D-A) interactions were constructed for Th detection based on intramolecular charge transfer and aggregation-induced emission mechanisms. Among the developed sensors, bearing electron-deficient π-bridge and weak D-A interactions presented ratiometric fluorescence detection behavior toward Th in aqueous solution due to its aggregation-induced emission characteristics and unique D-A-D structures.
View Article and Find Full Text PDFExploring novel interfacial charge transfer complexes between TiO2 and flavonoids: Theoretical study.
Chemphyschem
March 2025
Slovenska Technicka Univerzita v Bratislave Fakulta chemickej a potravinarskej technologie, Department of Physical Chemistry, Radlinskeho 9, 81237, Bratislava, SLOVAKIA.
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.
View Article and Find Full Text PDFDiscovery of a fluorinated macrobicyclic antibiotic through chemical synthesis.
Nat Chem
March 2025
Department of Chemistry and Chemical Biology, Harvard University, Cambridge, MA, USA.
The emergence of bacterial antimicrobial resistance threatens to undermine the utility of antibiotic therapy in medicine. This threat can be addressed, in part, by reinventing existing antibiotic classes using chemical synthesis. Here we present the discovery of BT-33, a fluorinated macrobicyclic oxepanoprolinamide antibiotic with broad-spectrum activity against multidrug-resistant bacterial pathogens.
View Article and Find Full Text PDFConstrained search space selection based optimization approach for enhanced reduced order approximation of interconnected power system models.
Sci Rep
March 2025
Department of ICT and Natural Sciences, Norwegian University of Science and Technology, Larsgardsvegen, 2, Alesund, 6009, Norway.
Metaheuristic search-based optimization strategies have recently emerged to obtain approximated models for interconnected complex power systems. However, these algorithms are frequently criticized for randomly selecting lower and upper search space boundaries and taking longer to simulate. The incorrect selection of suitable boundaries for each unknown decision variable may result in an inaccurate or unstable reduced model.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!