ABSTRACT 1,4‐Cubanedicarboxylic acid (CDC) is an important cubane derivative that has attracted considerable attention from researchers in functional materials because of its rigid three‐dimensional cage structure and the carboxyl groups with diverse coordination capabilities. Although its crystal structure has been reported, systematic vibrational spectroscopic characterization, especially Raman spectroscopic analysis, has not yet been carried out. The lack of spectroscopic reference data limits the identification of CDC in multicomponent systems and hinders the monitoring of possible structural changes under different conditions. In this study, CDC was investigated by X‐ray diffraction, Fourier transform infrared (FTIR) spectroscopy, and Raman spectroscopy, supported by density functional perturbation theory (DFPT) calculations. With the aid of the calculated vibrational wavenumbers, the experimental spectra were further validated, and the main phonon modes were assigned in detail. The characteristic infrared and Raman spectral features of CDC were identified. These results provide a reliable vibrational spectroscopic reference for CDC and lay a foundation for the identification and further study of cubane‐based materials.
Ma et al. (Mon,) studied this question.
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