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Table 1
Experimentally measured band positions vvib (cm−1), FWHM δ (cm−1), and relative intensities of the naphthalene 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 | Symmetry | ||||||
|---|---|---|---|---|---|---|---|---|---|
| vvib | δ | Irel | vvib | I | Irel | vvib | I | Irel | |
| 589 | 10.1 | 0.05 | 577 | 7.7 | 0.03 | b2u | |||
| 726(1) | 9.1 | 0.96 | 723 | 77.2 | 0.42 | 729 | 98.6 | 0.39 | b3u |
| 777(1)(a) | 3.9 | 0.16 | |||||||
| 832(1) | 6 | 0.12 | 812(b) | 15 | 0.08 | b2u | |||
| 992(1) | 7.7 | 0.45 | 985 | 38.9 | 0.21 | 968 | 33.3 | 0.13 | b2u |
| 1060(1) | 6.8 | 0.57 | 1061 | 54.1 | 0.29 | 1043 | 67.3 | 0.27 | b1u |
| 1184(1) | 7.7 | 0.22 | 1191 | 41 | 0.22 | 1172 | 21 | 0.08 | b2u |
| 1229(1) | 7.3 | 0.96 | 1231 | 184 | 1.00 | 1213 | 231.1 | 0.91 | b2u |
| 1240(1) | 7.8 | 0.78 | |||||||
| 1266(c) | 1254(b) | 6.6 | 0.04 | b2u | |||||
| 1256(b) | 18.1 | 0.10 | b2u | ||||||
| 1292(1) | 4.9 | 0.16 | 1287 | 6.1 | 0.03 | 1271 | 8.5 | 0.03 | b1u |
| 1362(1) | 7.8 | 0.20 | – | – | – | ||||
| 1381(c) | 1388(b) | 8.9 | 0.05 | b1u | |||||
| 1393(b) | 12.4 | 0.07 | b1u | ||||||
| – | – | – | 1397(b) | 5.5 | 0.03 | b1u | |||
| 1409(1) | 8.9 | 0.67 | 1409 | 72.5 | 0.39 | 1387 | 104.6 | 0.41 | b1u |
| 1453(2) | 21.5 | 0.49 | 1449 | 86.3 | 0.47 | 1435 | 131.7 | 0.52 | b1u |
| 1454(b) | 10.6 | 0.06 | b2u | ||||||
| 1461(1) | 7.2 | 0.73 | 1457 | 101.1 | 0.55 | 1451 | 253.7 | 1.00 | b2u |
| 1480(1) | 17.6 | 1.00 | 1484(b) | 47.4 | 0.26 | b2u | |||
| 1487(b) | 73.1 | 0.40 | b2u | ||||||
| 1491(b) | 7.5 | 0.04 | b1u | ||||||
| 1494(b) | 6.9 | 0.04 | b2u | ||||||
| 1567(1) | 21.2 | 0.22 | 1566 | 21.1 | 0.11 | 1553 | 51.8 | 0.20 | b2u |
| – | – | – | 1582(b) | 13.9 | 0.14 | b2u | |||
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