https://doi.org/10.1140/epjb/s10051-025-00939-w
Regular Article - Computational Methods
Computational and spectroscopic analysis of croconic acid: geometry optimization, surface interaction, energy levels, and optical features
1
New-Integrated Govt School (E.M), Raiganj, 733134, Uttar Dinajpur, West Bengal, India
2
Department of Physics, Darjeeling Govt. College, 734101, Darjeeling, West Bengal, India
Received:
21
February
2025
Accepted:
23
April
2025
Published online:
10
May
2025
This study provides a comprehensive investigation into croconic acid using computational and spectroscopic techniques. Structural optimization was performed to determine the most stable geometry, facilitating detailed insights into its molecular framework. Hirshfeld surface analysis revealed intermolecular interactions, emphasizing the dominance of hydrogen bonding and van der Waals forces in the crystal structure. The electronic properties were explored through HOMO–LUMO analysis, highlighting a small energy gap that suggests potential applications in optoelectronic devices. Furthermore, infrared spectroscopy was employed to analyze vibrational modes, validating theoretical predictions with experimental results. Optical properties, including absorption spectra, were assessed to understand the material’s electronic transitions. Collectively, the findings contribute to a deeper understanding of croconic acid’s structural, electronic, and spectroscopic characteristics, enhancing its potential for future applications in materials science.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2025
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
