Free Access

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

Notes. Values in brackets denote uncertainties (1 σ) in units of the last significant digit. (a)Combination bands. (b)These bands are either too weak or broad due to closely located bands and cannot be fitted. (c) See text for discussion on this band.

Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.

Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.

Initial download of the metrics may take a while.