The most prominent difference we observe between the two MD-based IR spectra is that the broad band at 1250 -1400 cm -1 exhibits higher intensity in the COF-1+solvent spectrum compared to the pristine COF-1 spectrum. One possible explanation for the enhancement of the intensity of this band could be that the presence of the solvent molecules inside the COF-1 pores restricts the movement of the layers. This preservation of stacking symmetry during the MD simulation may result in narrower peaks.