Table 7.
Characteristic vibrational frequencies and complexation shifts (values in brackets), in cm−1, for the 1:1 and 2:1 complexes of CF3I with benzene. The experimental data refer to a solution in liquid krypton, at 120 K. The calculated values were derived from the MP2/aug-cc-pVDZ-PP frequencies.
| Calculated | Experiment | ||
|---|---|---|---|
| ν 4 | benzene | 678.4 | 674.8 |
| CF3I·benzene | 683.5 (5.1) | 679.4 (4.6) | |
| 2CF3I·benzene | 688.4 (10.0) | 683.2 (8.4) | |
| ν 4 | CF3I | 1162.0 | 1175.6 |
| CF3I·benzene | 1151.8 (−10.2) | 1165.3 (−10.3) | |
| 2CF3I·benzene | 1154.4 (−7.6) |