Table 8.
Experimental vibrational frequencies and complexation shifts, in cm−1, for the complex of CF3Br with benzene 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 | 1831.9 | 0.7 | −1.3 |
| ν4 | 1198.1 | 1190.4 | −7.7 | −9.0 | |
| ν1 | 1075.2 | 1.4 | |||
| ν2 | 759.4 | 758.5 | −0.8 | −2.7 | |
| ν5 | 546.3 | −0.8 | |||
| ν3 (79Br) | 352.1 | 352.0 | −0.1 | −1.1 | |
| ν3 (81Br) | 350.3 | 350.2 | −0.1 | −1.1 | |
| ν6 | 303.4 | 0.5 | |||
| Benzene | ν1 | 3067.8 | 0.6 | ||
| ν15 | 3052.2 | 1.2 | |||
| ν12 | 3041.6 | 3042.2 | 0.6 | 0.8 | |
| ν7 + ν19 | 1955.0 | 1958.1 | 3.1 | 1.2 | |
| ν11 + ν19 | 1810.1 | 1814.1 | 4.0 | 3.6 | |
| ν4+ ν11 | 1520.2 | 1525.5 | 5.3 | 6.1 | |
| ν13 | 1481.3 | 1481.2 | −0.1 | −2.0 | |
| ν17 | 1175.1 | −0.1 | |||
| ν14 | 1037.6 | −0.8 | |||
| ν2 | 992.7 | 992.0 | −0.7 | −1.2 | |
| ν4 | 674.8 | 677.4 | 2.6 | 3.5 |