Computational and spectroscopic analysis of croconic acid: geometry optimization, surface interaction, energy levels, and optical features

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. Graphical abstract