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Vol. 37 No. 8 (2025): Vol 37 Issue 8, 2025

Copyright (c) 2025 Peter Solo, M. Arockia doss, Michael Pillay, Tharsius Raja William Raja

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

https://doi.org/10.14233/ajchem.2025.34081
Peter Solo
Department of Chemistry, St. Joseph’s College (A), Jakhama-797006, India; Department of Environmental Studies, St. Xavier College, Jalukie-797110, India
https://orcid.org/0000-0001-5251-9654
M. Arockia Doss
Department of Chemistry, St. Joseph University, Chümoukedima-797115, India; School of Science and Humanities, Emmanuel Educity, Tindivanam-604307, India
https://orcid.org/0000-0001-8618-459X
Michael Pillay
Department of Life and Consumer Sciences, College of Agriculture and Environmental Sciences, Florida Campus, University of South Africa, Johannesburg 1709, South Africa
https://orcid.org/0000-0003-1508-801X
Tharsius Raja William Raja
Department of Life and Consumer Sciences, College of Agriculture and Environmental Sciences, Florida Campus, University of South Africa, Johannesburg 1709, South Africa
https://orcid.org/0000-0003-2825-1410

Corresponding Author(s) : Peter Solo

solopeter82@gmail.com

Asian Journal of Chemistry, Vol. 37 No. 8 (2025): Vol 37 Issue 8, 2025

Abstract

A novel imidazolium-oxalate co-crystal was synthesized and characterized using spectroscopic method and single-crystal X-ray diffraction studies. The compound crystallizes into triclinic space group (P–1) with a = 8.792(3), b = 10.814(4), c = 13.024(5), α = 82.881(9), β = 75.347(9), γ = 67.811(9), a volume of V = 1108.7(7) Å3 and Z = 1. The X-ray diffraction studies confirms deprotonation of both the protons from oxalic acid and the protonation of pyrimidine-type nitrogen of the imidazole ring. The crystal structure is largely stabilized by the existence of N–H···O and O–H···O polar interactions between the protonated imidazole compounds and the oxalate ions. Density functional theory (DFT) calculations demonstrated a strong correlation between the optimized constrained structure and the experimental findings. UV-visible spectroscopy, time dependent-DFT and density of states (DOS) studies were performed to study the optical and electronic properties of the studied crystal. With a band gap of 1.807 eV, the organic crystal can be investigated for its applications in organic semiconductors and optical materials.

Keywords

Imidazolium-oxalate Single crystal XRD Hirshfeld surface DFT TD-DFT DOS
(1)
Solo, P.; Doss, M. A.; Pillay, M.; Raja, T. R. W. Synthesis, Crystal Structure, DFT, TD-DFT and DOS Analysis of Bis-[2-(3-Hydroxy-4-Methoxyphenyl)-4,5-Diphenyl-1H-Imidazol-3-ium]oxalate Ethanol Solvate. ajc 2025, 37, 1965-1974.
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