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Most characteristic experimental and calculated vibrational frequencies (cm−1) and assignments of the compound 3 at B3LYP/6-31+G(d,p).
| Assignments | Experiment (cm−1) | Calculated (cm−1) | |
|---|---|---|---|
| Monomer | Dimer | ||
| υNH2 | 3255 | 3228 | 3219 |
| υ = CHaromatic | 3082 | 3189 | 3188 |
| υC=N | 1629 | 1641 | 1652 |
| υC=Cbenzene ring | 1597 | 1610 | 1611 |
| υ = C-N | 1261 | 1281 | 1283 |
| υC-S-C | 735 | 732 | 733 |
| υC-Cl | 706 | 725 | 724 |
