Table 2.
Geometrical parameters calculated in the gas phase at 0 K for octahedral (Oct) and pyramidal (Pyr) forms of Zn(hfa)2TMEDA at PBE-D2/PW and M06/D95+(d,p) levels (labels in Figure 2). Distances in Å, angles in degrees (°).
| Parameter | Oct- PBE-D2/PW | Pyr- PBE-D2/PW | Oct- M06/D95+(d,p) | Pyr- M06/D95+(d,p) |
|---|---|---|---|---|
| Zn-O1 | 2.115 | 2.057 | 2.074 | 2.031 |
| Zn-O1′ | 2.116 | 2.064 | 2.097 | 2.039 |
| Zn-O2 | 2.115 | 1.964 | 2.074 | 1.942 |
| Zn-O2′ | 2.116 | 4.334 | 2.097 | 4.302 |
| Zn-N | 2.196 | 2.188 | 2.162 | 2.152 |
| Zn-N’ | 2.196 | 2.167 | 2.162 | 2.123 |
| O2′-C2′ | 1.269 | 1.241 | 1.251 | 1.225 |
| O2-C2 | 1.270 | 1.282 | 1.254 | 1.267 |
| O1′-C1′ | 1.269 | 1.271 | 1.251 | 1.254 |
| O1- C1 | 1.270 | 1.273 | 1.254 | 1.256 |
| C2*-C2′ | 1.408 | 1.437 | 1.404 | 1.437 |
| C2*-C2 | 1.405 | 1.387 | 1.400 | 1.378 |
| C1*-C1′ | 1.408 | 1.405 | 1.404 | 1.399 |
| C1*-C1 | 1.405 | 1.404 | 1.400 | 1.400 |
| O2-Zn-O1 | 88.0 | 111.9 | 87.3 | 111.8 |
| O2-Zn-O1′ | 86.7 | 108.1 | 86.6 | 107.0 |
| O2-Zn-N | 93.8 | 99.3 | 94.2 | 99.8 |
| O2-Zn-N’ | 91.6 | 91.5 | 92.0 | 92.2 |