Calculated Vibrational Properties of Ubisemiquinones
Figure 3
(a) Calculated Boltzmann weighted IR spectra for the four conformations in CCl4: and (dotted), and (solid). A composite spectrum that is the sum of the Boltzmann weighted spectra is also shown (thick line). (b) Calculated composite IR spectra for in the gas phase (black), CCl4 (red), THF (blue), DCM (magenta), and acetone (purple). (c) Calculated composite IR spectra for in ethanol (purple), methanol (black), MeCN (red), DMSO (blue), and H2O (magenta). The spectra displayed with thin lines in B/C are the spectra from C/B, respectively. All frequencies were scaled by 0.9808. Inset: graph of peak frequency as a function of solvent dielectric constant. Dielectric constants for CCl4, THF, DCM, acetone, ethanol, methanol, acetonitryl, DMSO, and H2O are 2.23, 7.58, 8.93, 20.7, 24.3, 32.63, 36.64, 46.7, and 78.39, respectively.
