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. 2022 Dec 29;24(1):610. doi: 10.3390/ijms24010610

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.