Table 3.
Dipole moment magnitudes (in Debye) along with the θOC3 and θCCC angles (in degree). The θOC3 angle is the orientation of the dipole vector with respect to the OC3 bond, while θCCC is the angle between the dipole vector and the C2–C3–C4 plane (see text). The conformer labels (B, D, G, I, J and K) are given in Fig. 1 (CoQ0), S3 (CoQ1), S4 (CoQ2) and S5 (CoQ4).
| CoQ0 (B) | CoQ1(D) | CoQ2 (G) | CoQ2 (I) | CoQ4 (J) | CoQ4 (K) | |
|---|---|---|---|---|---|---|
| dipole | 2.27 | 1.96 | 1.97 | 2.08 | 2.06 | 1.93 |
| θOC3 | 11.5 | 30.5 | 20.1 | 15.8 | 12.9 | 17.8 |
| θCCC | 38.6 | 62.1 | 50.4 | 61.8 | 56.2 | 62.3 |