Figure 5.

The INS spectra of 4EtOB up to 1800 cm⁻¹: experimental (top) and simulated from periodic calculations (bottom, CASTEP). The theoretical spectra were calculated at the Γ-point and averaged by the dispersion throughout the Brillouin zone (BZ). The full INS spectra, up to 4000 cm⁻¹, and the comparison between periodic and discrete calculations at the same level are shown in Figures S1 and S2, Supplementary Material, respectively. The inset presents the Far-IR spectra in the 25–550 cm⁻¹ range: experimental (top) and simulated from periodic calculations (bottom, CASTEP).