Table 2b.
Bond angles (°) obtained by XRD and DFT/B3LYP/6–31 + G(d) for the ligand LTA.
| Atoms | DRX | DFT | Atoms | DRX | DFT |
|---|---|---|---|---|---|
| Structure 1 | Structure 2 | ||||
| O1 - C2 - O3 | 115.9(8) | 116.88 | O21 - C22 - O23 | 116.1(8) | 116.88 |
| O1 - C2 - C11 | 125.3(8) | 126.61 | O21 - C22 - C31 | 126.3(9) | 126.62 |
| O3 - C2 - C11 | 118.8(8) | 116.50 | O23 - C22 - C31 | 117.6(8) | 116.50 |
| C4 - O3 - C2 | 120.6(6) | 122.06 | C24 - O23 - C22 | 121.6(7) | 122.06 |
| O3 - C4 - C5 | 115.6(8) | 116.28 | O23 - C24 - C29 | 122.1(7) | 122.46 |
| O3 - C4 - C9 | 122.2(7) | 122.46 | O23 - C24 - C25 | 116.1(8) | 116.28 |
| C5 - C4 - C9 | 122.3(8) | 121.26 | C29 - C24 - C25 | 121.8(8) | 121.26 |
| C6 - C5 - C4 | 119.1(9) | 119.67 | C26 - C25 - C24 | 119.2(9) | 120.20 |
| C5 - C6 - C7 | 120.2(9) | 120.20 | C27 - C26 - C25 | 120.1(9) | 119.80 |
| C8 - C7 - C6 | 120.9(9) | 119.80 | C28 - C27 - C26 | 121.0(9) | 119.80 |
| C7 - C8 - C9 | 120.7(9) | 121.28 | C27 - C28 - C29 | 120.6(8) | 121.28 |
| C4 - C9 - C8 | 116.9(8) | 117.78 | C24 - C29 - C28 | 117.3(7) | 117.78 |
| C4 - C9 - C10 | 118.3(8) | 117.30 | C24 - C29 - C30 | 117.6(7) | 117.30 |
| C8 - C9 - C10 | 124.8(8) | 124.92 | C28 - C29 - C30 | 125.1(8) | 124.92 |
| N12 - C10 - C11 | 123.8(8) | 122.70 | N32 - C30 - C31 | 124.1(8) | 122.69 |
| N12 - C10 - C9 | 119.1(8) | 118.58 | N32 - C30 - C29 | 117.9(7) | 118.58 |
| C11 - C10 - C9 | 117.1(7) | 118.72 | C31 - C30 - C29 | 118.1(8) | 118.72 |
| C10 - C11 - C2 | 123.1(8) | 122.93 | C30 - C31 - C22 | 123.0(8) | 122.93 |
| C10 - N12 - C13 | 123.9(8) | 123.84 | C30 - N32 - C33 | 123.5(8) | 123.84 |
| C10 - N12 - H12 | 118.1 | 116.77 | C30 - N32 - H32 | 118.3 | 116.76 |
| C13 - N12 - H12 | 118.1 | 115.91 | C33 - N32 - H32 | 118.3 | 115.91 |
| N12 - C13 - C14 | 114.3(8) | 114.81 | N32 - C33 - C34 | 113.5(9) | 114.81 |
| C19 - C14 - C15 | 118.0(9) | 117.39 | C35 - C34 - C39 | 117.4(9) | 117.39 |
| C19 - C14 - C13 | 120.2(9) | 119.76 | C35 - C34 - C33 | 122.3(9) | 122.81 |
| C15 - C14 - C13 | 121.7(8) | 122.81 | C39 - C34 - C33 | 120.3(9) | 119.76 |
| C16 - C15 - C14 | 119.0(9) | 119.054 | C36 - C35 - C34 | 120.3(9) | 119.05 |
| C17 - C16 - C15 | 118.7(11) | 118.67 | C37 - C36 - C35 | 118.6(11) | 118.68 |
| C17 - C16 - H16 | 120.7 | 120.32 | C37 - C36 - H36 | 120.7 | 120.32 |
| C15 - C16 - H16 | 120.7 | 121.00 | C35 - C36 - H36 | 120.7 | 121.00 |
| N18 - C17 - C16 | 124.0(10) | 123.21 | N38 - C37 - C36 | 123.7(11) | 123.21 |
| C16 - C17 - H17 | 117.9 | 120.70 | C37 - N38 - C39 | 116.2(10) | 117.35 |
| C17- N18 - C19 | 116.0(9) | 117.35 | N38 - C39 - C34 | 123.8(10) | 124.32 |