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Table B.1.
Perylene•+
| Experimental | Calculateda | |||
|---|---|---|---|---|
| Pos. (cm−1) | Pos. (cm−1) | Int. (km mol−1) | Sym. | Δpos. (cm−1) |
| 729 | 727 | 67 | B3u | 2 |
| 794 | 794 | 105 | B3u | 0 |
| … | 1018 | 16 | B2u | |
| 1112 | 1110 | 19 | B2u | 2 |
| 1191 | 1182 | 45 | B2u | 9 |
| 1217 | 1204 | 27 | B2u | 13 |
| 1284 | 1279 | 131 | B2u | 5 |
| 1313 | 1320 | 185 | B1u | −7 |
| 1374 | 1369 | 45 | B1u | 5 |
| 1532 | 1532 | 155 | B1u | 0 |
| 1542 | 106 | B1u | ||
Notes. Experimentally measured band positions compared to DFT computed harmonic vibrational normal modes positions, intensities, and symmetries. Differences in measured and calculated peak positions (Δpos.) are also listed. The dots indicate bands that are not apparent in the measurement.
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