Table 1.
Measured and calculated values of absorption maxima in UV-Vis spectra of cis-styryl-thiophene benzylamines, along with transitions responsible for λmax. Calculated data were 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 |
---|---|---|---|
cis-2 | 322 | 323 | H → L |
cis-3 | 327 | 323 | H → L |
cis-4 | 323 | 323 | H → L |
cis-5 | 325 | 323 | H → L |
cis-6 | 327 | 325 | H → L |
cis-7 | - 1 | 324 | H → L |
cis-8 | 325 | 322 | H → L |
1 Isomers could not be separated.