Loading Thiacorrole with Various Aromatic Rings: Enhanced NIR Absorption and Improved OER Activity.

Area of Science:

• Materials Chemistry
• Organic Synthesis
• Photochemistry

Background:

• Thiacorroles are macrocyclic compounds with unique photophysical properties.
• Modifying thiacorrole structures can tune their electronic and optical characteristics.
• Developing efficient catalysts for oxygen evolution is crucial for energy applications.

Purpose of the Study:

• To synthesize novel aromatic ring-fused thiacorroles.
• To investigate the impact of π-extension on their optical and electronic properties.
• To evaluate their potential as electrocatalysts for the oxygen evolution reaction (OER).

Main Methods:

• Diels-Alder reaction of sulfolenothiacorroles.
• Spectroscopic analysis (UV-Vis absorption).
• Density Functional Theory (DFT) calculations.
• Electrocatalytic testing for OER.

Main Results:

• Successful synthesis of a series of aromatic ring-fused thiacorroles.
• Observed bathochromic shift in absorption spectra, with Q-band intensity enhanced up to 850 nm.
• DFT calculations revealed reduced HOMO-LUMO gaps due to decreased LUMO levels.
• π-extended thiacorroles demonstrated superior electrocatalytic OER activity compared to regular thiacorrole.

Conclusions:

• Aromatic ring fusion effectively modifies thiacorrole properties.
• π-extended thiacorroles exhibit promising optical and electrocatalytic performance.
• These novel compounds hold potential for applications in catalysis and optoelectronics.