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Table 2
Experimentally measured band positions vvib (cm−1), FWHM σ (cm−1), and relative intensities of the phenanthrene dication compared to DFT computed harmonic (scaled by 0.9679) and anharmonic fundamental and combination mode positions and intensities I (km mol−1) > 5 km mol−1.
| IRPD (this work) | Anharmonic calculation | Harmonic calculation | ||||||
|---|---|---|---|---|---|---|---|---|
| vvib | σ | Irel | vvib | I | Irel | vvib | I | Irel |
| 569(1) | 13 | 0.81 | 581 | 78.7 | 0.60 | 569 | 81.3 | 0.34 |
| 663(1) | 9 | 1 | 679 | 44.9 | 0.34 | 645 | 34.9 | 0.15 |
| 786(1) | 9 | 0.77 | 797 | 42.3 | 0.32 | 772 | 52.3 | 0.22 |
| 854(1) | 12 | 0.98 | 854 | 40.1 | 0.30 | 836 | 40.3 | 0.17 |
| 860 | 21.4 | 0.16 | 848 | 35.2 | 0.15 | |||
| 875(b) | 873(a) | 9.8 | 0.07 | |||||
| 985(1) | 9 | 0.58 | 983 | 72.7 | 0.55 | 962 | 83.5 | 0.35 |
| 1000(1) | 12 | 0.28 | 996(a) | 7.8 | 0.06 | |||
| 1027(1) | 10 | 0.65 | 1025 | 16.4 | 0.12 | 1008 | 22.9 | 0.10 |
| 1028 | 36.5 | 0.28 | 1010 | 39.6 | 0.17 | |||
| – | – | – | 1052(a) | 5.1 | 0.04 | |||
| 1088(1) | 14 | 0.28 | 1088 | 5.8 | 0.04 | 1069 | 4 | 0.02 |
| – | – | – | 1113(a) | 5.8 | 0.04 | |||
| 1133(1) | 11 | 0.56 | 1138 | 62.6 | 0.47 | 1120 | 72.9 | 0.31 |
| 1156(1) | 13 | 0.44 | 1162(a) | 11.4 | 0.09 | |||
| 1163(a) | 6.7 | 0.05 | ||||||
| 1164 | 131.9 | 1.00 | 1144 | 154.3 | 0.65 | |||
| 1205(1) | 7 | 0.28 | 1205 | 11.2 | 0.08 | 1184 | 15.2 | 0.06 |
| 1226(1) | 9 | 0.3 | 1225 | 27 | 0.20 | 1216 | 82.5 | 0.35 |
| 1246(1) | 14 | 0.53 | 1243(a) | 16.6 | 0.13 | |||
| 1244(a) | 12.9 | 0.10 | ||||||
| 1244(a) | 24.5 | 0.19 | ||||||
| 1283(2) | 23 | 0.47 | 1272 | 16.9 | 0.13 | 1255 | 29.3 | 0.12 |
| 1283(a) | 7.4 | 0.06 | ||||||
| 1294(1) | 8 | 0.49 | 1298 | 30.2 | 0.23 | 1279 | 31.5 | 0.13 |
| 1302 | 41.8 | 0.32 | 1282 | 36.1 | 0.15 | |||
| 1333(1) | 11 | 0.53 | 1337(c) | 69.9 | 0.53 | 1330 | 235.9 | 1.00 |
| 1343(1) | 6 | 0.47 | 1350(a),(c) | 45.9 | 0.35 | |||
| 1355(1) | 11 | 0.91 | 1377(a),(c) | 2.7 | 0.02 | |||
| 1378 | 0.6 | 0.00 | ||||||
| 1380(a) | 10.5 | 0.08 | ||||||
| – | – | – | 1403(a) | 6.4 | 0.05 | |||
| 1427(1) | 13 | 0.79 | 1415 | 23 | 0.17 | 1397 | 4.1 | 0.02 |
| 1416 | 29.3 | 0.22 | 1399 | 164.9 | 0.70 | |||
| 1423(a) | 77 | 0.58 | ||||||
| 1430(a) | 7.5 | 0.06 | ||||||
| 1439(b) | 1438 | 7.3 | 0.06 | 1419 | 9.2 | 0.04 | ||
| 1445(a) | 76.5 | 0.58 | ||||||
| – | – | – | 1462 | 6.8 | 0.05 | 1448 | 3.1 | 0.01 |
| 1510(1) | 18 | 0.86 | 1510 | 70.8 | 0.54 | 1493 | 132.3 | 0.56 |
| 1504(a) | 17 | 0.13 | ||||||
| 1513(a) | 14.4 | 0.11 | ||||||
| 1515 | 11.7 | 0.09 | 1500 | 22.9 | 0.10 | |||
| 1532(1) | 7 | 0.65 | 1530 | 37.8 | 0.29 | 1519 | 82.3 | 0.35 |
| – | – | – | 1542(a) | 8.2 | 0.06 | |||
| 1549(4) | 15 | 0.23 | 1554 | 42 | 0.32 | 1540 | 25.2 | 0.11 |
| 1549(a) | 18.3 | 0.14 | ||||||
| 1565(a) | 17.2 | 0.13 | ||||||
| 1588(1) | 15 | 0.93 | 1575(a) | 30.8 | 0.23 | |||
| 1582 | 59.5 | 0.45 | 1565 | 200.9 | 0.85 | |||
| 1584 | 47.7 | 0.36 | 1582 | 100.3 | 0.43 | |||
| 1589(a) | 5.8 | 0.04 | ||||||
| 1590(a) | 22.2 | 0.17 | ||||||
| 1591(a) | 19.2 | 0.15 | ||||||
| – | – | – | 1607(a) | 46.5 | 0.35 | |||
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