TABLE 3.
Experimental and calculated vibrational frequencies (ν/cm−1) of PaBph-BV using the QM/96/MM and QM81/MM models
Average frequencies and corresponding standard deviation were computed out of a 50-snapshots ensemble. The abbreviations used are as follows: avg., average; min., minimum; Exp., experimental; sh, shoulder; vs, very strong intensity; m, medium intensity.
| Mode | Character | Exp. | QM96/MM |
QM81/MM average | |||
|---|---|---|---|---|---|---|---|
| Min. | Avg. | Range | r.m.s.d. | ||||
| 50 | C = C (vinyl) | 1613 (sh) | 1629 | 1632.2 | 13.9 | 3.2 | 1631.1 |
| 52 | C = C (A-B) | 1603 (vs) | 1602 | 1602.3 | 19.8 | 5.0 | 1600.6 |
| 53 | C = C (C-D) | 1598 (vs) | 1592 | 1599.7 | 21.0 | 5.1 | 1603.9 |
| 54 | C = C (B-C) | 1585(sh) | 1574 | 1577.0 | 20.8 | 4.1 | 1577.7 |
| 56 | NH ip (C, B) | 1549(m) | 1548 | 1547.8 | 16.9 | 3.9 | 1548.5 |
| 165 | HOOP (C-D) | 811 (vs) | 819 | 821.8 | 39.2 | 7.6 | 842.4 |