Table 5.
Selected harmonic MP2/aug-cc-pVDZ(-PP) vibrational frequencies, in cm−1, and infrared intensities, in km mol−1, for the halogen bonded complexes of toluene and CF3Cl, CF3Br and CF3I, respectively.
| Mode | νmonomer | IR intensity | νcomplex | IR intensity | Δν |
|---|---|---|---|---|---|
| CF3Cl | |||||
| ν1 | 1097.0 | 469.7 | 1097.9 | 566.5 | 1.0 |
| ν3 | 480.3 | 0.1 | 481.2 | 1.6 | 0.9 |
| ν4 | 1192.2 | 282.1 | 1183.0 | 260.4 | −9.2 |
| Toluene | |||||
| ν4 | 1641.4 | 5.9 | 1639.0 | 5.3 | −2.4 |
| CF3Br | |||||
| ν1 | 1078.6 | 496.1 | 1079.6 | 596.5 | 1.0 |
| ν3 | 361.5 | 0.0 | 359.5 | 1.3 | −2.0 |
| ν4 | 1178.8 | 254.7 | 1169.7 | 240.9 | −9.1 |
| Toluene | |||||
| ν4 | 1641.4 | 5.9 | 1638.3 | 4.9 | −3.1 |
| CF3I | |||||
| ν1 | 1060.0 | 546.9 | 1063.4 | 640.9 | 3.5 |
| ν3 | 295.1 | 0.3 | 292.3 | 3.2 | −2.8 |
| ν4 | 1162.0 | 227.6 | 1151.1 | 220.2 | −10.9 |
| Toluene | |||||
| ν4 | 1641.4 | 5.9 | 1637.1 | 4.6 | −4.3 |