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Transition metals are defined as those elements that have partially filled d orbitals. As shown in Figure 1, the d-block elements in groups 3–12 are transition elements. The f-block elements, also called inner transition metals (the lanthanides and actinides), also meet this criterion because the d orbital is partially occupied before the f orbitals.
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Cooperative allosteric transitions can occur in multimeric proteins, where each subunit of the protein has its own ligand-binding site. When a ligand binds to any of these subunits, it triggers a conformational change that affects the binding sites in the other subunits; this can change the affinity of the other sites for their respective ligands. The ability of the protein to change the shape of its binding site is attributed to the presence of a mix of flexible and stable segments in the...
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All objects we see around us consist of atoms, which combine to form molecules. The lightest element in the universe is hydrogen, and a hydrogen atom consists of a positively charged proton and a negatively charged electron. The magnitude of charge that a proton and an electron carry are the same, and it is the fundamental unit of charge. In SI units, it is 1.602 times 10-19 coulomb.
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Titanium-oxo clusters functionalized with catecholate-type ligands: modulating the optical properties through

Hai-Ting Lv1, Hua-Min Li, Guo-Dong Zou

  • 1College of Chemistry and Chemical Engineering, Henan Province Key Laboratory of Utilization of Non-metallic Mineral in the South of Henan, Xinyang Normal University, Xinyang 464000, China. yfanchem@163.com.

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Summary
This summary is machine-generated.

Phenylphosphonate-stabilized titanium-oxo clusters were synthesized with new functional ligands. Catecholate ligands extended visible absorption and reduced the band gap, influencing cluster properties for potential applications.

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Area of Science:

  • Materials Science
  • Inorganic Chemistry
  • Nanotechnology

Background:

  • Titanium-oxo clusters are versatile materials with tunable electronic properties.
  • Functional ligands play a crucial role in modifying the optical and electronic characteristics of metal-oxo clusters.

Purpose of the Study:

  • To synthesize and characterize novel phenylphosphonate-stabilized titanium-oxo clusters with diverse functional ligands.
  • To investigate the impact of these functional ligands on the electronic structure and optical properties of the titanium-oxo clusters.
  • To explore the influence of ligand modification on photoelectrochemical and photocatalytic performance.

Main Methods:

  • Synthesis and structural characterization of four distinct titanium-oxo clusters.
  • Spectroscopic analysis to determine optical absorption properties and band gaps.
  • Density Functional Theory (DFT) calculations to elucidate electronic structure and charge transfer mechanisms.
  • Photoelectrochemical and photocatalytic experiments to evaluate performance.

Main Results:

  • Four novel titanium-oxo clusters were successfully synthesized and characterized.
  • The incorporation of catecholate ligands extended visible light absorption to 670 nm and reduced the band gap to 2.1 eV.
  • DFT calculations confirmed that ligand-based energy levels modify the band structure, with ligand-to-core charge transfer (LCCT) responsible for low-energy states.
  • Functional ligands significantly influenced the physicochemical properties, photoelectrochemical, and photocatalytic behavior of the titanium-oxo clusters.

Conclusions:

  • Functional ligands, particularly catecholates, are effective in tuning the optoelectronic properties of titanium-oxo clusters.
  • The observed changes in band gap and absorption spectra are attributed to ligand-based energy level modifications and LCCT transitions.
  • These findings highlight the potential of ligand engineering for designing advanced titanium-oxo cluster materials for photocatalysis and related applications.