Table 2. Experimental and calculated bond lengths and angles (Å, °) of 1-(2-nitrophenyl)pyrrole-2,5-dione.
The numbering scheme used is that shown in Fig. 6 ▸.
| Structural parameter | Calculation Method | Experimental | ||
|---|---|---|---|---|
| B3LYP/6–311+G (d,p) | wB97XD/Def2TZVPP | LC-wpbe/6–311g(2d,2p) | ||
| Bond lengths | ||||
| C8—C9, C18—C19 | 1.332 | 1.324 | 1.319 | 1.304, 1.308 |
| C4—N1, C14—N2 | 1.416 | 1.409 | 1.409 | 1.416, 1.420 |
| C7—O2, C10—O1, C20—O6, C17—O5 | 1.204, 1.205 | 1.197 | 1.198, 1200 | 1.200, 1.207 |
| C3—N3, C13—N4 | 1.480 | 1.472 | 1.465 | 1.460, 1.465 |
| N3—O3, N3—O4, N4—O7, N4—O8 | 1.221,1.225 | 1.209, 1.213 | 1.209, 1.212 | 1.261, 1.230, 1.222, 1.215 |
| N1—C7, N1—C10, N2—C20, N2—C17 | 1.411, 1.412 | 1.399, 1.400 | 1.394, 1.395 | 1.388, 1.389, 1.392, 1.394 |
| Mean percentage error (MPE) | 0.949 | 0.516 | 0.283 | |
| Bond angles | ||||
| C4—N1—C7, C4—N1—C10, C14—N2—C20, C14—N2—C17 | 124.7, 124.9 | 124.5, 124.7 | 124.9, 125.0 | 123.9, 125.6, 124.8, 125.2 |
| O1—C10—C9, O2—C7—C8, O6—C20—C19, O5—C17—C18 | 128.6, 128.3 | 128.3, 128.5 | 128.5, 128.8 | 129.3, 129.5, 129.1, 129.2 |
| C10—N1—C7, C20—N2—C17 | 110.2 | 110.4 | 110.1 | 109.6, 109.9 |
| O3—N3—O4, O7—N4—O8 | 124.9 | 125.1 | 124.6 | 121.4.0, 124.0 |
| N1—C4—C3, N2—C14—C13 | 123.0 | 122.7 | 122.5 | 122.7, 122.5 |
| N1—C4—C5, N2—C14—C15 | 118.9 | 118.9 | 119.2 | 119.5, 119.2 |
| Mean percentage error (MPE) | 0.354 | 0.384 | 0.163 | |
| Torsion angles | ||||
| C7—N1—C4—C3, C20—N2—C14—C15 | 123.2 | 124.6 | 125.6 | 100.0, 126.2 |
| Mean percentage error (MPE) | 2.377 | 1.268 | 0.475 |