Table 10.
Experimental vibrational frequencies and complexation shifts, in cm−1, for the complex of CF3Br with toluene dissolved in LKr at 120 K. The ab initio complexation shifts given are derived from the MP2/aug-cc-pVDZ-PP harmonic vibrational frequencies.
| Assignment | νmonomer | νcomplex | Δνexp | Δνcalc | |
|---|---|---|---|---|---|
| CF3Br | ν1 + ν2 | 1831.2 | −2.1 | ||
| ν4 | 1198.1 | 1189.8 | −8.3 | −9.1 | |
| ν1 | 1075.2 | 1.0 | |||
| ν2 | 759.4 | 758.0 | −1.4 | −3.1 | |
| ν5 | 546.3 | −0.9 | |||
| ν3 (79Br) | 352.1 | 351.5 | −0.6 | −2.0 | |
| ν3 (81Br) | 350.3 | 349.7 | −0.6 | −2.0 | |
| ν6 | 303.4 | 0.5 | |||
| Toluene | ν21 | 3092.9 | 3091.6 | −1.3 | 1.4 |
| ν1 | 3072.2 | 3071.8 | −0.4 | 1.3 | |
| ν2 | 3061.1 | 1.5 | |||
| ν34 | 2954.7 | 2955.0 | 0.3 | −0.5 | |
| ν31 | 2923.1 | 2922.8 | −0.3 | −1.9 | |
| ν15 + ν16 | 1870.6 | 4.2 | |||
| ν4 | 1607.8 | 1607.2 | −0.6 | −3.1 | |
| ν5 | 1497.4 | 1497.3 | −0.1 | −1.8 | |
| ν8 | 1031.6 | 1031.4 | −0.2 | −0.6 | |
| ν17 | 728.6 | 731.2 | 2.6 | 2.2 | |
| ν18 | 694.5 | −4.1 | |||
| ν19 | 463.8 | −0.3 |