Table 2. Atomic Polarizabilities from Designed Regression,145 AIM,196 and GAAMP140,216 Calculations for [C2mim][OTf] and [C2mim][N(CN2)2].
| |
AIM |
GAAMP |
|||||
|---|---|---|---|---|---|---|---|
| designed regression |
[C2mim] [OTf] | [C2mim] [N(CN)2] | [C2mim] [OTf] | [C2mim] [N(CN)2] | |||
| atom | ⟨αiβ⟩ [Å3] | αiβ from eq 2.5.2 [Å3] | ⟨αiβ⟩ [Å3] | ⟨αiβ⟩ [Å3] | ⟨αiβ⟩ [Å3] | ⟨αiβ⟩ [Å3] | |
| C2mim | C6 | 1.08 | 0.98 | 0.82 | 0.86 | 2.03 | 2.03 |
| H61 | 0.39 | 0.29 | 0.26 | 0.27 | |||
| H62 | 0.39 | 0.29 | 0.26 | 0.27 | |||
| H63 | 0.39 | 0.29 | 0.26 | 0.27 | |||
| N1 | 1.09 | 0.99 | 1.20 | 1.17 | 0.90 | 0.90 | |
| C2 | 1.29 | 1.19 | 1.03 | 1.06 | 1.53 | 1.53 | |
| H2 | 0.39 | 0.29 | 0.66 | 0.76 | |||
| N3 | 1.09 | 0.99 | 1.04 | 1.07 | 0.90 | 0.90 | |
| C4 | 1.29 | 1.19 | 1.11 | 1.08 | 1.56 | 1.56 | |
| H4 | 0.39 | 0.29 | 0.31 | 0.29 | |||
| C5 | 1.29 | 1.19 | 1.06 | 1.29 | 1.56 | 1.56 | |
| H5 | 0.39 | 0.29 | 0.31 | 0.29 | |||
| C7 | 1.08 | 0.98 | 1.02 | 1.03 | 1.68 | 1.68 | |
| H71 | 0.39 | 0.29 | 0.31 | 0.39 | |||
| H72 | 0.39 | 0.29 | 0.31 | 0.39 | |||
| C8 | 1.08 | 0.98 | 0.83 | 0.89 | 2.05 | 2.05 | |
| H81 | 0.39 | 0.29 | 0.27 | 0.30 | |||
| H82 | 0.39 | 0.29 | 0.27 | 0.30 | |||
| H83 | 0.39 | 0.29 | 0.27 | 0.30 | |||
| OTf | C1 | 1.08 | 1.31 | 0.97 | 1.23 | ||
| F11 | 0.35 | 0.58 | 0.56 | 0.3 | |||
| F12 | 0.35 | 0.58 | 0.56 | 0.3 | |||
| F13 | 0.35 | 0.58 | 0.56 | 0.3 | |||
| S2 | 2.77 | 3.00 | 2.36 | 2.66 | |||
| O21 | 0.35 | 0.59 | 1.03 | 0.27 | |||
| O22 | 0.35 | 0.59 | 1.03 | 0.27 | |||
| O23 | 0.35 | 0.59 | 1.03 | 0.27 | |||
| N(CN)2– | N1 | 1.09 | 1.46 | 1.69 | 0.98 | ||
| C2 | 1.19 | 1.56 | 1.37 | 1.04 | |||
| N3 | 1.09 | 1.46 | 1.69 | 1.79 | |||
| C4 | 1.19 | 1.56 | 1.37 | 1.04 | |||
| N5 | 1.09 | 1.46 | 1.69 | 0.98 | |||