Table 9.
Experimental vibrational frequencies and complexation shifts, in cm−1, for the complex of CF3I 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 | |
|---|---|---|---|---|---|
| CF3I | 2ν4 (l4=0) | 2329.9 | 2309.9 | −20.0 | −20.4 |
| ν2 + ν4 | 1909.9 | 1898.1 | −11.8 | −13.0 | |
| ν4 | 1175.6 | 1165.3 | −10.3 | −10.2 | |
| ν4 (13C) | 1142.7 | 1132.5 | −10.2 | −10.2 | |
| ν1 | 1067.4 | 1070.1 | 2.7 | 3.5 | |
| ν1 (13C) | 1040.0 | 1042.7 | 2.7 | 3.5 | |
| ν2 | 740.7 | −2.8 | |||
| ν5 | 539.9 | −1.0 | |||
| ν3 | 286.4 | 285.6 | −0.8 | −1.8 | |
| ν6 | 266.0 | 0.3 | |||
| Benzene | ν1 | 3067.8 | 0.9 | ||
| ν15 | 3052.2 | 1.7 | |||
| ν12 | 3041.6 | 3041.1 | −0.5 | 1.1 | |
| ν7 + ν19 | 1955.0 | 1959.6 | 4.6 | 1.1 | |
| ν11 + ν19 | 1810.1 | 1816.3 | 6.2 | 4.7 | |
| ν4+ ν11 | 1520.2 | 1528.5 | 8.3 | 8.6 | |
| ν13 | 1481.3 | 1480.8 | −0.5 | −2.9 | |
| ν17 | 1175.1 | −0.2 | |||
| ν14 | 1037.6 | 1037.2 | −0.4 | −1.2 | |
| ν2 | 992.7 | 991.4 | −1.3 | −1.8 | |
| ν4 | 674.8 | 679.4 | 4.6 | 5.1 |