Table 4 The calculated and experimental geometric parameters of the studied compound using DFT B3LYP/6-311G (d, p)
Parameter a | Calc. | Exp | Parameter | Calc. | Exp | Parameter | Calc. | Exp |
|---|---|---|---|---|---|---|---|---|
R (1–7) | 1.769 | 1.750 | A (3-35-36) | 122.9 | 124.1 | A (14-16-17) | 119.7 | 119.8 |
R (1–12) | 1.721 | 1.707 | A (4-48-11) | 117.1 | 116.3 | A (14-16-18) | 120.1 | 120.3 |
R (2–11) | 1.769 | 1.749 | A (4-48-49) | 122.9 | 124.2 | A (17-16-18) | 120.1 | 119.9 |
R (2–12) | 1.721 | 1.714 | A (38-5-40) | 120.5 | 121.9 | A (16-18-19) | 120.2 | 119.9 |
R (3–35) | 1.235 | 1.245 | A (38-5-44) | 120.7 | 121.0 | A (16-18-20) | 119.6 | 120.2 |
R (4–48) | 1.235 | 1.241 | A (5-38-36) | 127.8 | 126.7 | A (19-18-20) | 120.2 | 119.9 |
R (5–38) | 1.352 | 1.333 | A (5-38-39) | 115.2 | 116.6 | A (18-20-21) | 120.1 | 119.9 |
R (5–40) | 1.455 | 1.450 | A (40-5-44) | 117.2 | 117.0 | A (18-20-22) | 120.2 | 120.3 |
R (5–44) | 1.454 | 1.454 | A (5-40-41) | 109.5 | 109.5 | A (21-20-22) | 119.7 | 119.9 |
R (6–51) | 1.352 | 1.323 | A (5-40-42) | 111.8 | 109.4 | A (20-22-23) | 120.0 | 119.9 |
R (6–53) | 1.455 | 1.449 | A (5-40-43) | 110.3 | 109.4 | A (25-24-33) | 118.8 | 118.4 |
R (6–57) | 1.454 | 1.454 | A (5-44-45) | 110.2 | 109.5 | A (24-25-26) | 119.4 | 119.7 |
R (7–8) | 1.381 | 1.378 | A (5-44-46) | 109.2 | 109.5 | A (24-25-27) | 120.6 | 120.6 |
R (7–35) | 1.491 | 1.485 | A (5-44-47) | 111.9 | 109.4 | A (24-33-31) | 120.7 | 120.6 |
R (8–9) | 1.445 | 1.437 | A (51-6-53) | 120.5 | 121.7 | A (24-33-34) | 119.2 | 119.7 |
R (8–13) | 1.489 | 1.482 | A (51-6-57) | 120.7 | 120.8 | A (26-25-27) | 120.0 | 119.7 |
R (9–10) | 1.445 | 1.440 | A (6-51-49) | 127.8 | 126.4 | A (25-27-28) | 119.7 | 119.8 |
R (9–12) | 1.395 | 1.380 | A (6-51-52) | 115.2 | 116.7 | A (25-27-29) | 120.2 | 120.3 |
R (10–11) | 1.381 | 1.380 | A (53-6-57) | 117.2 | 117.5 | A (28-27-29) | 120.1 | 119.9 |
R (10–24) | 1.489 | 1.485 | A (6-53-54) | 109.5 | 109.5 | A (27-29-30) | 120.2 | 120.0 |
R (11–48) | 1.491 | 1.494 | A (6-53-55) | 111.8 | 109.5 | A (27-29-31) | 119.6 | 120.0 |
R (13–14) | 1.400 | 1.382 | A (6-53-56) | 110.3 | 109.5 | A (30-29-31) | 120.2 | 120.0 |
R (13–22) | 1.400 | 1.384 | A (6-57-58) | 111.9 | 109.5 | A (29-31-32) | 120.1 | 120.0 |
R (14–16) | 1.393 | 1.382 | A (6-57-59) | 110.2 | 109.4 | A (29-31-33) | 120.1 | 120.2 |
R (16–18) | 1.394 | 1.365 | A (6-57-60) | 109.2 | 109.5 | A (32-31-33) | 119.7 | 119.9 |
R (18–20) | 1.394 | 1.367 | A (8-7-35) | 134.9 | 133.0 | A (31-33-34) | 120.2 | 119.7 |
R (20–22) | 1.392 | 1.379 | A (7-8-9) | 111.7 | 111.1 | A (35-36-37) | 119.7 | 119.1 |
R (24–25) | 1.400 | 1.376 | A (7-8-13) | 124.1 | 125.8 | A (35-36-38) | 118.2 | 121.8 |
R (24–33) | 1.400 | 1.390 | A (7-35-36) | 120.0 | 119.5 | A (37-36-38) | 122.1 | 119.1 |
R (25–27) | 1.392 | 1.381 | A (9-8-13) | 124.1 | 123.1 | A (36-38-39) | 117.0 | 116.7 |
R (27–29) | 1.394 | 1.370 | A (8-9-10) | 137.0 | 135.1 | A (41-40-42) | 108.3 | 109.6 |
R (29–31) | 1.394 | 1.360 | A (8-9-12) | 111.5 | 112.3 | A (41-40-43) | 108.5 | 109.5 |
R (31–33) | 1.393 | 1.380 | A (8-13-14) | 120.2 | 119.8 | A (42-40-43) | 108.3 | 109.4 |
R (35–36) | 1.456 | 1.424 | A (8-13-22) | 121.0 | 121.0 | A (45-44-46) | 108.5 | 109.5 |
R (36–38) | 1.362 | 1.354 | A (10-9-12) | 111.5 | 112.6 | A (45-44-47) | 108.4 | 109.5 |
R (48–49) | 1.456 | 1.412 | A (9-10-11) | 111.7 | 110.8 | A (46-44-47) | 108.7 | 109.5 |
R (49–51) | 1.362 | 1.363 | A (9-10-24) | 124.1 | 122.5 | A (48-49-50) | 119.7 | 118.8 |
A (7-1-12) | 90.0 | 90.6 | A (11-10-24) | 124.1 | 126.7 | A (48-49-51) | 118.2 | 122.4 |
A (1-7-8) | 112.8 | 112.7 | A (10-11-48) | 134.9 | 133.2 | A (50-49-51) | 122.1 | 118.8 |
A (1-7-35) | 112.3 | 114.2 | A (10-24-25) | 121.0 | 121.1 | A (49-51-52) | 117.0 | 116.8 |
A (1-12-2) | 132.1 | 133.6 | A (10-24-33) | 120.2 | 120.5 | A (54-53-55) | 108.3 | 109.4 |
A (1-12-9) | 113.9 | 113.3 | A (14-13-22) | 118.8 | 119.1 | A (54-53-56) | 108.5 | 109.4 |
A (11-2-12) | 90.0 | 90.5 | A (13-14-15) | 119.2 | 120.0 | A (55-53-56) | 108.3 | 109.4 |
A (2-11-10) | 112.8 | 113.0 | A (13-14-16) | 120.7 | 120.0 | A (58-57-59) | 108.4 | 109.5 |
A (2-11-48) | 112.3 | 113.8 | A (13-22-20) | 120.6 | 120.1 | A (58-57-60) | 108.7 | 109.5 |
A (2-12-9) | 113.9 | 113.1 | A (13-22-23) | 119.4 | 120.0 | A (59-57-60) | 108.5 | 109.5 |
A (3-35-7) | 117.1 | 116.4 | A (15-14-16) | 120.2 | 120.0 | Â | Â | Â |