Figure 2.

Calculated (CAM‐B3LYP‐def2SVP) vibrational spectra of the (a) folded and (b) open structures of [MnL(CO)₃]⋅H⁺ compared to (c) the experimental IR spectrum over the ranges 1600–2300 and 2400–3600 cm⁻¹. The calculated spectra are scaled with respect to wavenumber by 0.94 over the 1600–2300 cm⁻¹ region, and by 0.97 over the 2400–3600 cm⁻¹ region. The calculated spectral intensities for the two ranges have been scaled so that the intensities of the most intense peaks in each region are equal.