Finally, we investigated the host-guest interactions between COF-1 and solvent molecules in measured and AIMD-computed spectra. The influence of the solvent on COF-1 spectra is relatively minor, with the most significant impact observed in Raman spectra at high wavenumbers (≈ 3000 cm -1 ). The AIMD-based spectra correctly reproduce these observations and confirm that the additional peaks originate from 1,4-dioxane.