Table 2. Charge Decomposition Analysis (CDA) Results of the Adductsa.
| molecules | donation (d) | repulsion (r) | residue (Δ) | |q| |
|---|---|---|---|---|
| B1–Ar | 0.032 | –0.304 | –0.020 | 0.043 |
| B1–Kr | 0.021 | –0.301 | –0.021 | 0.083 |
| B1–Xe | 0.011 | –0.307 | –0.023 | 0.154 |
| B2–Ar | 0.042 | –0.303 | –0.019 | 0.049 |
| B2–Kr | 0.016 | –0.311 | –0.021 | 0.084 |
| B2–Xe | 0.021 | –0.308 | –0.021 | 0.166 |
| B–Ar | 0.039 | –0.309 | –0.020 | 0.044 |
| B3–Kr | 0.034 | –0.301 | –0.023 | 0.078 |
| B3–Xe | 0.012 | –0.302 | –0.018 | 0.143 |
| B4–Ar | 0.043 | –0.303 | –0.019 | 0.054 |
| B4–Kr | 0.039 | –0.313 | –0.021 | 0.091 |
| B4–Xe | 0.023 | –0.304 | –0.024 | 0.187 |
| B5–Ar | 0.029 | –0.306 | –0.020 | 0.033 |
| B5–Kr | 0.024 | –0.307 | –0.022 | 0.053 |
| B5–Xe | 0.017 | –0.303 | –0.021 | 0.089 |
| B6–Ar | 0.022 | –0.304 | –0.018 | 0.033 |
| B6–Kr | 0.015 | –0.301 | –0.019 | 0.058 |
| B6–Xe | 0.020 | –0.310 | –0.020 | 0.117 |
| B7–Ar | 0.147 | –0.300 | –0.002 | 0.273 |
| B7–Kr | 0.175 | –0.311 | –0.001 | 0.387 |
| B7–Xe | 0.210 | –0.301 | –0.002 | 0.507 |
| B8–Ar | 0.094 | –0.310 | –0.013 | 0.158 |
| B8–Kr | 0.136 | –0.305 | –0.011 | 0.285 |
| B8–Xe | 0.186 | –0.306 | –0.010 | 0.446 |
a
Here, donation means donation from Ng to empty orbital of B. The magnitude of charge transfer |q| is also tabulated. Back-donation from BR3 fragment to Ng gases is zero in all cases.