Table 2.
Measured and calculated λmax values for trans-styryl-thiophene benzylamines, along with main assignments. Calculated data is obtained at the computational model (CPCM)TD-CAM-B3LYP/6–31++G(d) (ACN), with geometries optimized at the M06-2X/6-31G(d) level of theory. The highest occupied and lowest unoccupied molecular orbital are denoted by H and L, respectively.
| Compound | λexp/nm | λcalc/nm | Assignment |
|---|---|---|---|
| trans-2 | 355 | 340 | H → L |
| trans-3 | 355 | 340 | H → L |
| trans-4 | 357 | 340 | H → L |
| trans-5 | 355 | 340 | H → L |
| trans-6 | 358 | 342 | H → L |
| trans-7 | - 1 | 341 | H → L |
| trans-8 | 355 | 339 | H → L |
1 Isomers could not be separated.