Table 2 Selected experimental XRD bond lengths and angles compared to the DFT-B3LYP calculated result
Bond no. | Bond (Å) | Exp. XRD | DFT/B3LYP | Angle no. | Angles (o) | Exp. XRD | DFT/B3LYP | |||
|---|---|---|---|---|---|---|---|---|---|---|
1 | Cl1 | C4 | 1.741 | 1.7608 | 1 | C1 | N1 | C8 | 110.4 | 110.6 |
2 | S1 | C12 | 1.646 | 1.676 | 2 | C11 | N2 | C12 | 125.1 | 125.02 |
3 | O1 | C11 | 1.227 | 1.2244 | 3 | C11 | N2 | C14 | 115.6 | 115.02 |
4 | O2 | C13 | 1.217 | 1.2193 | 4 | C12 | N2 | C14 | 119.2 | 119.94 |
5 | N1 | C1 | 1.381 | 1.3902 | 5 | C12 | N3 | C13 | 125.1 | 124.76 |
6 | N1 | C8 | 1.333 | 1.3534 | 6 | C13 | N3 | C16 | 116.3 | 114.96 |
7 | N2 | C11 | 1.391 | 1.4086 | 7 | Cl1 | C4 | C3 | 117.9 | 118.42 |
8 | N2 | C12 | 1.382 | 1.385 | 8 | Cl1 | C4 | C5 | 118.8 | 119 |
9 | N2 | C14 | 1.523 | 1.4848 | 9 | C7 | C9 | C10 | 136.6 | 136.4 |
10 | N3 | C12 | 1.388 | 1.3882 | 10 | O1 | C11 | N2 | 118.9 | 118.99 |
11 | N3 | C13 | 1.394 | 1.4101 | 11 | O1 | C11 | C10 | 123.9 | 124.08 |
12 | N3 | C16 | 1.485 | 1.4844 | 12 | S1 | C12 | N3 | 121.8 | 121.56 |
13 | O2 | C13 | N3 | 119.9 | 119.74 | |||||
14 | O2 | C13 | C10 | 123.6 | 123.41 | |||||