Table 3.
Optimized Geometrical Parameters of the Studied Compounds (Dihedral Angle) Calculated by B3LYP Method with 6-311+G (d, p) basis set and VEDA 04.
| Para-Xylene |
3,6-Difluoro-Para-xylene |
3,6-Dichloro-Para-xylene |
3,6-Dibromo-Para-xylene |
||||
|---|---|---|---|---|---|---|---|
| Dihedral Angle | Value | Dihedral Angle | Value | Dihedral Angle | Value | Dihedral Angle | Value |
| C11–C1–C6–H10 | -18059 | C2–C1–C6–C5 | -0.001 | C2–C1–C6–C5 | 0 | C2–C1–C6–C5 | -0.001 |
| C6–C1–C2–C3 | 0.213 | C2–C1–C6–F18 | -179.996 | C2–C1–C6–Cl17 | -180.005 | C2–C1–C6–Br18 | -180.001 |
| C6–C1–C2–H7 | -179.9 | C9–C1–C6–C5 | 0 | C9–C1–C6–C5 | 0.001 | C9–C1–C6–C5 | -0.001 |
| C11–C1–C2–C3 | 0.627 | C9–C1–C6–F18 | -179.996 | C9–C1–C6–Cl17 | -180.004 | C9–C1–C6–Br18 | -180.001 |
| C11–C1–C2–H7 | -179.461 | C6–C1–C2–C3 | 0.001 | C6–C1–C2–C3 | 0 | C6–C1–C2–C3 | 0.001 |
| C6–C1–C11–H16 | -28.433 | C6–C1–C2–H7 | -179.998 | C6–C1–C2–H7 | -180.001 | C6–C1–C2–H7 | -179.999 |
| C6–C1–C11–H17 | 89.786 | C9–C1–C2–C3 | 0 | C9–C1–C2–C3 | -0.001 | C9–C1–C2–C3 | 0.001 |
| C6–C1–C11–H18 | -151.946 | C9–C1–C2–H7 | -179.999 | C9–C1–C2–H7 | -180.002 | C9–C1–C2–H7 | -179.999 |
| C2–C1–C11–H16 | -208.054 | C6–C1–C9–H15 | 58.219 | C6–C1–C9–H15 | 60.262 | C6–C1–C9–H15 | 60.938 |
| C2–C1–C11–H17 | -89.78 | C6–C1–C9–H14 | -58.215 | C6–C1–C9–H14 | -60.262 | C6–C1–C9–H14 | -60.803 |
| C2–C1–C11–H18 | 28.483 | C6–C1–C9–H16 | -179.998 | C6–C1–C9–H16 | -179.993 | C6–C1–C9–H16 | -179.939 |
| C1–C6–C5–C4 | 0,220 | C2–C1–C9–H14 | -238.215 | C2–C1–C9–H14 | -240.264 | C2–C1–C9–H14 | -240.804 |
| C1–C6–C5–H9 | -179.868 | C2–C1–C9–H16 | -121.782 | C2–C1–C9–H16 | -119.732 | C2–C1–C9–H16 | -119.063 |
| H10–C6–C5–C4 | -179.168 | C1–C6–C5–C4 | 0.001 | C1–C6–C5–C4 | 0 | C1–C6–C5–C4 | 0.001 |
| H10–C6–C5–H9 | 0.045 | C1–C6–C5–H8 | -179.998 | C1–C6–C5–H8 | -180.001 | C1–C6–C5–H8 | -179.998 |
| C6–C5–C4–C3 | -0.213 | F18–C6–C5–C4 | -180.004 | Cl17–C6–C5–C4 | -179.995 | Br18–C6–C5–C4 | -179.999 |
| C6–C5–C4–C15 | -0.627 | F18–C6–C5–H8 | -0.003 | Cl17–C6–C5–H8 | 0.004 | Br18–C6–C5–H8 | 0.001 |
| H9–C5–C4–C3 | -180.125 | C6–C5–C4–C3 | -0.001 | C6–C5–C4–C3 | 0 | C6–C5–C4–C3 | -0.001 |
| H9–C5–C4–C15 | -180.539 | C6–C5–C4–C13 | 0 | C6–C5–C4–C13 | 0.001 | C6–C5–C4–C13 | -0.001 |
| C5–C4–C3–C2 | 0.213 | H8–C5–C4–C3 | -180.002 | H8–C5–C4–C3 | -179.999 | H8–C5–C4–C3 | -180.001 |
| C5–C4–C3–H8 | -179.875 | H8–C5–C4–C13 | -180.001 | H8–C5–C4–C13 | -179.998 | H8–C5–C4–C13 | -180.001 |
| C15–C4–C3–C2 | 0.627 | C5–C4–C3–C2 | 0.001 | C5–C4–C3–C2 | 0 | C5–C4–C3–C2 | 0.001 |
| C15–C4–C3–H8 | -179.461 | C5–C4–C3–F17 | -180.004 | C5–C4–C3–Cl18 | -179.995 | C5–C4–C3–Br17 | -179.999 |
| C15–C4–C3–H12 | -212.981 | C13–C4–C3–C2 | 0 | C13–C4–C3–C2 | -0.001 | C13–C4–C3–C2 | 0.001 |
| C5–C4–C15–H13 | -151.946 | C13–C4–C3–F17 | -180.005 | C13–C4–C3–Cl18 | -0.001 | C13–C4–C3–Br17 | -179.999 |
| C5–C4–C15–H14 | -28.483 | C13–C4–C3–H10 | -204.907 | C13–C4–C3–H10 | -205.053 | C13–C4–C3–H10 | -205.154 |
| C3–C4–C15–H12 | -89.786 | C5–C4–C13–H11 | -121.785 | C5–C4–C13–H11 | -119.736 | C5–C4–C3–H11 | -119.196 |
| C3–C4–C15–H13 | 28.483 | C5–C4–C13–H12 | -0.002 | C5–C4–C13–H12 | -0.006 | C5–C4–C13–H12 | -0.001 |
| C3–C4–C15–H14 | -208.054 | C3–C4–C13–H10 | -58.219 | C3–C4–C13–H10 | -60.262 | C3–C4–C13–H10 | -60.938 |
| C4–C3–C2–C1 | -0.22 | C3–C4–C13–H11 | 58.215 | C3–C4–C13–H11 | 60.262 | C3–C4–C13–H11 | -60.803 |
| C4–C3–C2–H7 | -180.132 | C4–C3–C2–C1 | -0.001 | C4–C3–C2–C1 | 0 | C4–C3–C2–C1 | -0.001 |
| H8–C3–C2–C1 | -180.132 | C4–C3–C2–H7 | -180.002 | C4–C3–C2–H7 | -179.999 | C4–C3–C2–H7 | -180.002 |
| H8–C3–C2–H7 | -0.045 | F17–C3–C2–C1 | -179.996 | Cl18–C3–C2–C1 | -180.005 | Br17–C3–C2–C1 | -180.001 |
| C2–C1–C6–C5 | -0.213 | F17–C3–C2–H7 | 0.0003 | Cl18–C3–C2–H7 | -0.004 | Br17–C3–C2–H7 | -0.001 |
| C2–C1–C6–H10 | -180.125 | C3–C4–C13–H12 | -180.002 | C3–C4–C13–H12 | -180.002 | C3–C4–C13–H12 | -180.061 |
| C11–C1–C6–C5 | -0.627 | C2–C1–C9–H15 | -121.782 | C2–C1–C9–H15 | -119.739 | C2–C1–C9–H15 | -119.603 |