Research Article

Calculated Vibrational Properties of Ubisemiquinones

Figure 2

Calculated optimized energy (in kcal/mol) of for all C2 (C3–C2–O17–C9) and C3 (C4–C3–O16–C8) dihedral angles. The energy axis was shifted so that the lowest energy conformer was set to zero. The insets show the structures of the four optimized methoxy group conformers (obtained for calculations in CCl4). The emphasis is on displaying the methoxy group orientations, so hydrogen atoms have been removed and the tail at C6 is not shown. Oxygen/carbon atoms are dark/light shade, respectively. C2 and C3 dihedral angles are also listed in each of the insets.
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