What type of study is this?

This is a Observational study (also classified as: X-ray diffraction, DFT, TD-DFT).

September 10, 2025Asian Journal of ChemistryOpen Access

Synthesis, Crystal Structure, DFT, TD-DFT and DOS Analysis of Bis-2-(3-hydroxy-4-methoxyphenyl)-4,5-diphenyl-1H-imidazol-3-iumoxalate Ethanol Solvate

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Novel imidazolium-oxalate co-crystal exhibits a band gap of 1.807 eV, suggesting potential in organic semiconductors.

The novel imidazolium-oxalate co-crystal crystallizes in a triclinic space group with specific lattice parameters.
X-ray diffraction confirms proton transfer events affecting both imidazole and oxalate components in the structure.
DFT calculations reveal a strong correspondence between theoretical and laboratory findings regarding the crystal's stability.
The co-crystal's optical properties, evidenced by a band gap of 1.807 eV, support its applications in organic electronics.

Solo et al. (2025) studied this question.

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September 10, 2025Asian Journal of ChemistryOpen Access

View Full Paper

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Authors

Novel imidazolium-oxalate co-crystal exhibits a band gap of 1.807 eV, suggesting potential in organic semiconductors.

The novel imidazolium-oxalate co-crystal crystallizes in a triclinic space group with specific lattice parameters.
X-ray diffraction confirms proton transfer events affecting both imidazole and oxalate components in the structure.
DFT calculations reveal a strong correspondence between theoretical and laboratory findings regarding the crystal's stability.
The co-crystal's optical properties, evidenced by a band gap of 1.807 eV, support its applications in organic electronics.

Solo et al. (2025) studied this question.

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