Table 11.
Experimental vibrational frequencies and complexation shifts, in cm−1, for the complex of CF3I 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 | |
|---|---|---|---|---|---|
| CF3I | 2ν4 (l4 = 0) | 2329.9 | 2308.9 | −21 | −21.8 |
| ν2 + ν4 | 1909.9 | 1897.1 | −12.8 | −14.3 | |
| ν4 | 1175.6 | 1164.8 | −10.8 | −10.9 | |
| ν4 (13C) | 1142.7 | 1132.3 | −10.4 | −10.9 | |
| ν1 | 1067.4 | 1070.5 | 3.1 | 3.5 | |
| ν1 (13C) | 1040.0 | 1042.5 | 2.5 | 3.5 | |
| ν2 | 740.8 | 738.7 | −2.1 | −3.4 | |
| ν5 | 539.9 | −1.2 | |||
| ν3 | 286.4 | 285.1 | −1.3 | −2.8 | |
| ν6 | 266.0 | 0.2 | |||
| Toluene | ν21 | 3092.9 | 3091.1 | −1.8 | 1.8 |
| ν1 | 3072.2 | 3071.6 | −0.6 | 1.9 | |
| ν2 | 3061.1 | 3061.3 | 0.2 | 2.1 | |
| ν34 | 2954.7 | 2956.0 | 1.3 | 0.1 | |
| ν31 | 2923.1 | 2922.7 | −0.4 | −1.1 | |
| ν15 + ν16 | 1870.6 | 1875.9 | 5.3 | 5.8 | |
| ν4 | 1607.8 | 1606.3 | −1.5 | −4.3 | |
| ν5 | 1497.4 | 1496.9 | −0.5 | −2.3 | |
| ν8 | 1031.6 | 1031.2 | −0.4 | −0.8 | |
| ν17 | 728.6 | 731.5 | 2.9 | 3.5 | |
| ν18 | 694.5 | 694.9 | 0.4 | −7.5 | |
| ν19 | 463.8 | 464.2 | 0.4 | -1.0 |