Table 3 The calculated and experimental geometric parameters of the studied compound 3 using B3LYP/6–311G (d,p) method
Parameter | Calc. | Exp | Parameter | Calc. | Exp |
|---|---|---|---|---|---|
R (1–19) | 1.223 | 1.228 | A (4–6–7) | 122.5 | 121.7 |
R (2–4) | 1.369 | 1.366 | A (4–6–15) | 118.6 | 119.2 |
R (2–18) | 1.422 | 1.420 | A (7–6–15) | 118.9 | 119.1 |
R (4–6) | 1.421 | 1.425 | A (6–7–8) | 118.8 | 119.7 |
R (6–7) | 1.418 | 1.418 | A (6–7–9) | 120.8 | 120.7 |
R (6–15) | 1.430 | 1.423 | A (6–15–13) | 119.0 | 119.0 |
R (7–9) | 1.375 | 1.371 | A (6–15–16) | 119.0 | 118.9 |
R (9–11) | 1.414 | 1.413 | A (7–9–11) | 120.4 | 120.3 |
R (11–13) | 1.374 | 1.374 | A (9–11–13) | 120.2 | 120.4 |
R (13–15) | 1.419 | 1.421 | A (11–13–15) | 120.8 | 120.5 |
R (15–16) | 1.418 | 1.420 | A (13–15–16) | 122.1 | 122.1 |
R (16–18) | 1.380 | 1.378 | A (15–16–18) | 121.3 | 120.7 |
R (18–19) | 1.502 | 1.499 | A (16–18–19) | 122.9 | 122.6 |
R (19–20) | 1.484 | 1.477 | A (18–19–20) | 121.7 | 121.0 |
R (20–22) | 1.345 | 1.342 | A (20–22–24) | 128.3 | 128.4 |
R (22–24) | 1.472 | 1.469 | A (22–24–25) | 123.5 | 123.6 |
R (24–25) | 1.416 | 1.415 | A (22–24–31) | 117.5 | 117.1 |
R (24–31) | 1.420 | 1.416 | A (25–24–31) | 118.9 | 119.3 |
R (25–26) | 1.398 | 1.398 | A (24–25–26) | 119.0 | 118.9 |
R (25–32) | 1.512 | 1.510 | A (24–25–32) | 123.6 | 123.8 |
R (26–28) | 1.392 | 1.391 | A (24–31–29) | 119.8 | 119.6 |
R (28–29) | 1.396 | 1.392 | A (24–31–40) | 121.5 | 121.7 |
R (28–36) | 1.508 | 1.508 | A (26–25–32) | 117.4 | 117.2 |
R (29–31) | 1.391 | 1.393 | A (25–26–28) | 122.6 | 122.0 |
R (31–40) | 1.512 | 1.513 | A (25–32–33) | 110.0 | 109.5 |
A (1–19–20) | 118.8 | 119.8 | A (26–28–29) | 117.8 | 118.5 |
A (4–2–18) | 120.7 | 120.7 | A (26–28–36) | 121.4 | 120.6 |
A (2–4–5) | 120.2 | 119.8 | A (29–28–36) | 120.9 | 120.9 |
A (2–4–6) | 121.0 | 120.5 | A (28–29–31) | 121.9 | 121.5 |
A (2–18–16) | 119.3 | 120.0 | A (30–29–31) | 118.9 | 119.2 |
A (2–18–19) | 117.6 | 117.2 | A (29–31–40) | 118.7 | 118.5 |