Table 1.
Computed Bond Lengths and Bond Angles of APBPP for selected atoms at B3LYP/6-31++G(d,p) level.
| S.No. | Parameter | Crystal Structure* | Optimized Geometry |
|---|---|---|---|
| A | Bond Length (A°) | ||
| 1 | C1-C2 | 1.3845 | 1.4096 |
| 2 | C1-O9 | 1.3729 | 1.4066 |
| 3 | C1-N27 | 1.3696 | 1.3882 |
| 4 | C11-O26 | 1.2281 | 1.2335 |
| 5 | C21-O28 | 1.3317 | 1.3617 |
| 6 | C14-C12 | 1.3191 | 1.3493 |
| 7 | C5-C6 | 1.3963 | 1.3915 |
| B | Bond Angle (°) | ||
| 1 | C1-C2-C4 | 120.8224 | 120.4598 |
| 2 | N27-C1-C2 | 120.463 | 120.7084 |
| 3 | O25-C11-C12 | 120.055 | 120.629 |
| 4 | C12-C14-C16 | 128.3883 | 128.2524 |
| 5 | C21-O28-C29 | 112.8236 | 118.6031 |
* Taken from Ref [12]