Table 1.
Selected optimized structural parameters (bond length in ˚A, bond angle, and dihedral angle in degree computed for BTC, CBTC, BBTC, MBTC, MOBTC, and FMTC in gaseous phase via applying CAM-B3LYP/6-311G + + (2d, 2p) level of theory. For labeling, belong to Fig. 1
| Designation | BTC | CBTC | BBTC | MBTC | MOBTC | FMTC |
|---|---|---|---|---|---|---|
| Values | Values | Values | Values | Values | Values | |
| C22-C20 | 1.380 | 1.378 | 1.378 | 1.376 | 1.370 | 1.379 |
| C19-C17 | 1.463 | 1.462 | 1.462 | 1.460 | 1.458 | 1.438 |
| N15-N13 | 1.360 | 1.354 | 1.354 | 1.357 | 1.359 | 1.358 |
| C12-O16 | 1.209 | 1.197 | 1.197 | 1.198 | 1.198 | 1.203 |
| C2-O11 | 1.207 | 1.200 | 1.200 | 1.200 | 1.201 | 1.206 |
| C3-S10 | 1.666 | 1.651 | 1.651 | 1.652 | 1.652 | 1.660 |
| C22-C20-C19 | 120.16 | 120.44 | 120.44 | 120.16 | 120.54 | 106.36 |
| C17-N15-N13 | 116.73 | 117.58 | 117.58 | 117.23 | 117.11 | 116.87 |
| N9-C3-N8 | 114.24 | 113.6 | 113.6 | 113.61 | 113.62 | 113.31 |
| C22-C20-C19-C17 | 179.98 | 179.99 | 179.93 | 179.97 | 179.97 | 179.79 |
| C19-C17-N15-N13 | 179.67 | 179.39 | 179.35 | 179.37 | 179.35 | 179.51 |
| C12-C1-C4-N8 | 175.82 | 174.03 | 174.03 | 174.01 | 174.01 | 173.7 |