Table 2.
MP2/aug-cc-pVDZ(-PP) bond lengths, in Å, and bond angles, in degrees, for the complexes of CF3Cl, CF3Br and CF3I with toluenea.
| CF3Cl·toluene | CF3Br· toluene | CF3I· toluene | ||||
|---|---|---|---|---|---|---|
| CF3X | ||||||
| rCF | 1.3450 | (0.0024) | 1.3465 | (0.0025) | 1.3499 | (0.0030) |
| rCX | 1.7519 | (−0.0030) | 1.9121 | (−0.0002) | 2.1435 | (0.0013) |
| θXCF | 110.71 | (0.23) | 110.78 | (0.24) | 111.03 | (0.31) |
| Toluene b | ||||||
| rC=C | 1.4068 | (−0.0002) | 1.4079 | (0.0009) | 1.4087 | (0.0017) |
| rC-Cmethyl | 1.5112 | (−0.0005) | 1.5113 | (−0.0004) | 1.5112 | (−0.0005) |
| rCHa | 1.0946 | (0.0003) | 1.0945 | (0.0002) | 1.0947 | (0.0004) |
| rCHb | 1.1000 | (0.0008) | 1.0996 | (0.0004) | 1.0996 | (0.0004) |
| rCπ | 1.3993 | (0.0006) | 1.3994 | (0.0007) | 1.3996 | (0.0009) |
| θCCC | 120.06 | (0.01) | 120.03 | (−0.02) | 120.01 | (−0.04) |
| θHCC | 119.67 | (−0.01) | 119.69 | (0.01) | 119.70 | (0.02) |
| Intermolecular c | ||||||
| rX…Cπ | 3.41 | 3.38 | 3.43 | |||
| θCX…Cπ | 168.80 | 171.47 | 173.19 | |||
Notes: a.The values in brackets are the changes induced by the complexation. The X…Cπ interatomic distances are obtained by calculating the distance between the interacting halogen atom and the nearest carbon atom of the toluene ring; b.Structural data for the C and H-atoms nearest to the CF3X moiety, π refers to the centre of the toluene ring; c.Cπ refers to the carbon atom of the toluene ring nearest to the CF3X moiety.