Table A.2.
Band positions in cm−1 of the experimental spectrum of deuteronated anthracene [D − C14H10]+ and the most intense modes of the unconvoluted, theoretical spectra, capped off at 10 km mol−1.
| [D − C14H10]+ | |||||||
|---|---|---|---|---|---|---|---|
| Experiment |
9-isomer |
1-isomer |
2-isomer |
||||
 |
I |
 |
I |
 |
I |
 |
I |
| (cm−1) | (au) | (cm−1) | (km mol−1) | (cm−1) | (km mol−1) | (cm−1) | (km mol−1) |
| 758 | 0.07 | 755 | 86 | 743 | 44 | 737 | 13 |
| 742 | 26 | ||||||
| 811 | 14 | 869 | 29 | ||||
| 828 | 10 | 888 | 20 | ||||
| 896 | 35 | 913 | 28 | ||||
| 984 | 10 | 1048 | 17 | 950 | 14 | ||
| 1146 | 0.42 | 1150 | 81 | 1159 | 50 | 1142 | 33 |
| 1158 | 12 | 1177 | 95 | 1152 | 137 | ||
| 1167 | 19 | 1155 | 46 | ||||
| 1191 | 0.24 | 1188 | 66 | 1183 | 37 | 1183 | 26 |
| 1201 | 25 | 1223 | 54 | 1220 | 29 | ||
| 1276 | 20 | 1265 | 10 | 1261 | 12 | ||
| 1315 | 0.61 | 1308 | 178 | 1319 | 19 | 1307 | 15 |
| 1333 | 54 | ||||||
| 1360 | 0.27 | 1337 | 16 | 1355 | 168 | 1363 | 194 |
| 1406 | 55 | 1374 | 25 | 1380 | 48 | ||
| 1403 | 13 | ||||||
| 1424 | 6 | ||||||
| 1439 | 1.00 | 1438 | 180 | 1432 | 334 | 1441 | 65 |
| 1441 | 24 | 1466 | 27 | ||||
| 1474 | 25 | ||||||
| 1499 | 0.85 | 1501 | 305 | 1490 | 434 | 1505 | 42 |
| 1534 | 13 | 1520 | 81 | 1523 | 61 | ||
| 1538 | 35 | 1554 | 92 | 1567 | 93 | ||
| 1569 | 1.00 | 1577 | 429 | 1590 | 10 | 1592 | 473 |
| 1592 | 21 | 1602 | 237 | 1609 | 95 | ||
Notes. A scaling factor of 0.9662 has been applied to the calculated spectrum to correct for anharmonicity. The experimental IR intensities are normalized to the highest intensity, while the theoretical IR intensities are the absolute cross sections in km mol−1.
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