Calculated Vibrational Properties of Ubisemiquinones
Table 2
Calculated vibrational frequencies (in cm−1), intensities (in km/mol), Raman activities (in Å4/amu), and potential energy distributions (%) of normal modes that contain contributions from CO and/or CC groups (R3, R9, R4, and R10) of unlabeled, 13C-, and 18O-labeled in (a) the gas phase and (b) CCl4. Only contributions to the PED above 5% are considered. Frequencies are scaled by a factor 0.9808. For 18O isotope labeling only the carbonyl oxygen atoms are labeled. Ri = ith bond stretching; δCi = X––X bending for –CH3, –CH2– and –CH= groups; X = atom bonded to ; RD1 = 6−1/2(α1 − α2 + α3 − α4 + α5 − α6); RD2 = 12−1/2(2α1 − α2 − α3 + 2α4 − α5 − α6) = ring deformation; α i = angle bending of ring atoms.
