Table 2c.
Torsion 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-C4 | −179.2(10) | 179.30 | O21-C22-O23-C24 | −179.4(10) | −179.30 | ||||
| C11-C2-O3-C4 | 0.1(14) | −1.16 | C22-O23-C24-C29 | 0.6(15) | −0.85 | ||||
| C2-O3-C4-C5 | 179.6(10) | −179.10 | C22-O23-C24-C25 | 179.9(10) | 179.09 | ||||
| C2-O3-C4-C9 | −0.7(14) | 0.84 | O23-C24-C25-C26 | 179.3(11) | −179.51 | ||||
| O3-C4-C5-C6 | 179.0(10) | 179.51 | C24-C25-C26-C27 | 0.8(19) | 0.15 | ||||
| C9-C4-C5-C6 | −0.7(16) | −0.42 | C26-C27-C28-C29 | 1.3(18) | −0.12 | ||||
| C4-C5-C6-C7 | 1.5(17) | −0.15 | O23-C24-C29-C28 | −178.9(10) | 179.12 | ||||
| C6-C7-C8-C9 | −0.3(18) | 0.11 | C25-C24-C29-C28 | 1.8(15) | −0.82 | ||||
| O3-C4-C9-C8 | 179.8(10) | −179.12 | O23-C24-C29-C30 | −0.8(14) | −0.64 | ||||
| C5-C4-C9-C8 | −0.5(15) | 0.81 | C25-C24-C29-C30 | 179.9(10) | 179.43 | ||||
| O3-C4-C9-C10 | 0.6(14) | 0.64 | C27-C28-C29-C30 | −179.6(10) | −179.60 | ||||
| C5-C4-C9-C10 | −179.7(10) | −179.43 | C24-C29-C30-N32 | −178.9(9) | −179.20 | ||||
| C7-C8-C9-C10 | −179.9(10) | 179.60 | C28-C29-C30-N32 | −1.0(14) | 1.06 | ||||
| C4-C9-C10-N12 | −179.7(9) | 179.20 | C24-C29-C30-C31 | 1.3(13) | 1.75 | ||||
| C8-C9-C10-N12 | 1.2(16) | −1.05 | C28-C29-C30-C31 | 179.2(10) | −177.99 | ||||
| C4-C9-C10-C11 | 0.1(14) | −1.75 | N32-C30-C31-C22 | 178.6(10) | 179.52 | ||||
| C8-C9-C10-C11 | −179.1(10) | 178.00 | C29-C30-C31-C22 | −1.5(15) | −1.47 | ||||
| N12-C10-C11 - C2 | 179.1(11) | −179.53 | O21-C22-C3-C30 | 179.8(11) | −179.46 | ||||
| C9-C10-C11-C2 | −0.7(15) | 1.46 | C31-C30-N32-C33 | −1.0(15) | −8.97 | ||||
| O1-C2-C11-C10 | 179.9(12) | 179.47 | C29-C30-N32-C33 | 179.2(9) | 172.02 | ||||
| O3-C2-C11-C10 | 0.6(16) | −0.03 | C30-N32-C33-C34 | 77.7(12) | 79.70 | ||||
| C11-C10-N12-C13 | 3.3(16) | 8.97 | N32-C33-C34-C35 | 28.1(13) | 26.10 | ||||
| C9-C10-N12-C13 | −176.9(9) | −172.02 | N32-C33-C34-C39 | −154.1(9) | −156.21 | ||||
| C10-N12-C13-C14 | −79.0(12) | −79.69 | C39-C34-C35-C36 | 2.3(16) | −0.36 | ||||
| N12-C13-C14-C19 | 118.2(10) | 156.24 | C33-C34-C35-C36 | −179.8(10) | 177.38 | ||||
| N12-C13-C14-C15 | −62.4(12) | −26.07 | C34-C35-C36-C37 | −1.0(18) | −0.26 | ||||
| C19-C14-C15-C16 | −0.2(15) | 0.36 | C35-C36-C37-N38 | −1.0(2) | 0.52 | ||||
| C13-C14-C15-C16 | −179.6(10) | −177.38 | C36-C37-N38-C39 | 1.0(2) | −0.10 | ||||
| C14-C15-C16-C17 | −0.3(17) | 0.26 | C37-N38-C39-C34 | 0.5(18) | −0.60 | ||||
| C15-C16-C17-N18 | 0.3(19) | −0.52 | C35-C34-C39-N38 | −2.1(16) | 0.84 | ||||
| C16-C17-N18-C19 | 0.2(17) | 0.09 | C33-C34-C39-N38 | 179.9(10) | −176.98 | ||||
| C17-N18-C19-C14 | −0.8(16) | 0.60 | |||||||
| C15-C14-C19-N18 | 0.8(15) | −0.83 | |||||||
| C13-C14-C19-N18 | −179.8(10) | 176.98 | |||||||