Table 4 Experimental and simulated UV–vis. λmax (nm) values of 3a and 3b measured in DCM, chloroform, methanol and DMSO
Experimental | Theoretical [TD-SCF/B3LYP/6-31G (d, p)] | ||||
|---|---|---|---|---|---|
(3a) | λmax1 (abs.) | λmax2 (abs.) | (3b) | λmax1 (osc. strength) | λmax2 (osc. strength) |
– | – | – | Gas Phase | 300.4 (0.37) | 476.4 (0.21) |
DCM | 320 (2.50) | 474 (2.13) | DCM | 310.4 (0.30) | 502.9 (0.32) |
Chloroform | 321 (2.66) | 478 (2.24 | Chloroform | 309 (0.29) | 500.5 (0.32) |
Methanol | 317 (2.17) | 478 (2.24) | Methanol | 310.4 (0.35) | 503.5 (0.30) |
DMSO | 319 (0.86) | 472 (0.73) | DMSO | 311.1 (0.28) | 505.4 (0.32) |
(3b) | (3b) | ||||
– | – | – | Gas Phase | 300.4 (0.36) | 475.7 (0.21) |
DCM | 321 (1.30) | 474 (1.11) | DCM | 310.3 (0.28) | 501.9 (0.32) |
Chloroform | 321 (1.90) | 478 (1.61) | Chloroform | 309.6 (0.28) | 499.5 (0.32) |
Methanol | 317 (1.06) | 463 (0.87) | Methanol | 310.3 (0.34) | 502.5 (0.31) |
DMSO | 320 (0.66) | 473 (0.56) | DMSO | 311.1 (0.26) | 504.4 (0.32) |