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Table 3

Experimentally measured band positions vvib (cm−1), FWHM σ (cm−1) and relative intensities of the anthracene 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
584(1) 3.5 0.42 593 13 0.038 580 12.1 0.029
763(1) 6.3 0.98 770 80.9 0.235 757 90.9 0.219
834(1) 7.1 0.29 818 6.7 0.019 804 12.4 0.030
845(a) 8.6 0.025
855(1)(b) 6.6 0.19
956(1) 7.7 0.29 965 11.4 0.033 944 13.2 0.032
985(3)(b) 9.9 0.2
1022 6.7 0.019 992 6.8 0.016
1030(1) 8.8 0.82 1032 47.1 0.137 1013 60.7 0.147
1046(a) 15 0.044
1114 13.4 0.039 1093 21.5 0.052
1134(1)(b) 7.6 0.33
1158(1)(b) 9.2 0.29
1185(1) 9.3 0.35 1189 21.7 0.063 1166 33.2 0.080
1193(a) 18.8 0.055
1211(1) 16 0.81 1205(a) 5.1 0.015
1216 257.4 0.748 1195 292.1 0.705
1221(a) 6.1 0.018
1246(1)(b) 11.3 0.24
1274(a) 8 0.023
1285 8.6 0.025 1263 28.1 0.068
1292(a) 9.2 0.027
1293(1)(b) 18.8 0.53
1302 6.1 0.018 1280 6.9 0.017
1357(1)(b) 17.8 0.86 1336 210.7 0.612 1329 280.8 0.678
1339(a) 19.5 0.057
1374(1) 6.3 0.47 1373(a) 25.4 0.074
1385(a) 9.7 0.028
1387(a) 8.4 0.024
1429(2)(b) 16.4 0.5 1440 75.5 0.219 1422 101.8 0.246
1446(1) 8.3 0.47 1452 20.3 0.059 1435 5.3 0.013
1481(1) 11.3 1 1474 344.1 1.000 1460 414.2 1.000
1485(a) 7.1 0.021
1520(a) 10.3 0.030
1529(a) 15.9 0.046
1558 88.3 0.257 1542 114.9 0.277
1564(1) 20 0.89 1562 85.6 0.249 1548 229.3 0.554
1562(a) 5.2 0.015
1563(a) 75.1 0.218
1564(a) 6.4 0.019
1598(a) 14 0.041
1605(a) 18.2 0.053

Notes. Values in brackets denote uncertainties (1 σ) in units of the last significant digit. (a)Combination bands. (b)Bands due to phen2+ contamination (including overlapping bands).

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