Table 2.
Calculated IR frequencies (scaled) at RI-BP86/def2-TZVP level, along with the corresponding experimental IR frequencies for EDA2BB and its metal(II) complexes.
| Vibrational assignment | A | B | C | D | EDA2BB | |||||
|---|---|---|---|---|---|---|---|---|---|---|
| Calc. | Exp. | Calc. | Exp. | Calc. | Exp. | Calc. | Exp. | Calc. | Exp. | |
| v(OH) | 3386 | 3367 | 3451.7 | 3423 | 3392 | 3321 | 3363 | 3482 | 3113 | 2520–3337 |
| v(C-H)aroma. | 3080 | 3042 | 3081 | 3082 | 3075 | 3026 | 3079 | 3018 | 3081 | 3020 |
| v(C-H)aliph. | 2925 | 2910 | 2960 | 2904 | 2966 | 2993 | 2972 | 2964 | 2962 | 2993 |
| v(HC=N)imine | 1601 | 1609 | 1598 | 1614 | 1582 | 1604 | 1570 | 1612 | 1611 | 1627 |
| v(C=O)asym | 1611 | 1533 | 1628 | 1519 | 1644 | 1529 | 1636 | 1529 | 1649 | — |
| v(M-O) | 368 | 432 | 387 | 412 | 401 | 418 | 413 | 421 | — | — |
| v(M-N) | 512 | 520 | 506 | 493 | 493 | 499 | 477 | 489 | — | — |
Calc. stands for the calculated and scaled IR wavenumbers. Exp. represents the experimentally determined counterparts.