Table 2. Assignment of Experimental IR/VCD Bandsa.
| ν̅exp (cm–1) | ν̅sim (scaled, cm–1) | ν̅sim (cm–1) | Int. (IR, KM/Mole) | Int. (VCD, 10–44 esu2 cm2) | assignment | type* | conformer # |
|---|---|---|---|---|---|---|---|
| 3689 | 3697 | 3845 | 72 | νOH env1 | A | 3 | |
| 3629 | 3660 | 3806 | νOH env2 | B | 2 | ||
| 3445 | 3483 | 3622 | 63 | νNH | C | 1 | |
| 3488 | 3628 | 2 | |||||
| 3480 | 3619 | 75 | 3 | ||||
| 3415 | 3461 | 3599 | 578 | νOHbound | D | 1 | |
| 3004 | 3014 | 3140 | 25 | νCH3(Boc) | E | 1 | |
| 3014 | 3139 | 25 | 2 | ||||
| 3014 | 3139 | 22 | 3 | ||||
| 2981 | 2987 | 3111 | 61 | νCH3(Boc) | F | 1 | |
| 2985 | 3110 | 59 | 2 | ||||
| 2984 | 3109 | 65 | 3 | ||||
| 2934 | 2908 | 3029 | 45 | νCαH + νCH3(res) | G | 1 | |
| 2924 | 3046 | 28 | 2 | ||||
| 2950 | 3073 | 8 | 3 | ||||
| 2855 | 2859 | 2978 | 68 | νCH2 | H | 1 | |
| 2904 | 3025 | 41 | 2 | ||||
| 2882 | 3002 | 65 | 3 | ||||
| 1705 | 1706 | 1727 | 502 | –24 | νCO + βNH | I | 2 |
| 1702 | 1723 | 534 | 64 | 3 | |||
| 1697 | 1678 | 1698 | 476 | –45 | 1 | ||
| 1504 | 1518 | 1536 | 537 | –21 | βNH | J | 1 |
| 1506 | 1525 | 292 | 1 | 2 | |||
| 1511 | 1529 | 480 | –2 | 3 | |||
| 1467 | 1481 | 1499 | 36 | 39 | βCH3(res) + βCH2 + βOH | K | 1 |
| 1478 | 1496 | 42 | –19 | βCH3(res) + βNH | 2 | ||
| 1473 | 1491 | 46 | 6 | 3 | |||
| 1457 | 1459 | 1477 | 86 | –26 | βOH + wCH2 | L | 1 |
| 1393 | 1380 | 1396 | 27 | 28 | wCαH + wCH2 + βOH | M | 1 |
| 1369 | 1360 | 1377 | 55 | 64 | ρCαH + wCH2 + βOH | N | 1 |
| - | 1336 | 1352 | 268 | 231 | wCαH + βOH + νCN | O | 8 |
| 1289 | 1302 | 1318 | 47 | 62 | deloc. Mode | P | 1 |
| 1246 | 1272 | 1288 | 72 | –32 | deloc. Mode | Q | 1 |
| 1257 | 1273 | 170 | –21 | deloc. Mode | R | 1 | |
| 1167 | 1169 | 1183 | 438 | –27 | collective mode (Boc) | S | 1 |
| 1168 | 1182 | 486 | –7 | 2 | |||
| 1167 | 1181 | 241 | 123 | 3 | |||
| 1065 | 1065 | 1078 | 179 | 138 | deloc. Mode | T | 1 |
| 1031 | 1036 | 1048 | 92 | –55 | deloc. Mode | U | 1 |
a
The mode type (*) refers to the normal mode displacement illustrated in Figure S10. The main characteristic movement is represented by lowercase letters: ν, stretching; β, bending; w, wagging; ρ, rocking. The delocalized modes are represented by deloc. mode.