Table 3. Energy Decomposition Analysis of the TMA···X Interactions for the κC- and 3κH-Ion Pairs, and NBO Stabilization Energies E(2) for the LP (X) → σ*(C–N) and LP (X) → σ*(C–H) Donor–Acceptor Interactions in the κC and 3κH Systems, Respectivelya.
| anion | ΔEint | ΔEPauli | ΔEelec | ΔEdisp | ΔEpol | ΔECT | E(2) | |
|---|---|---|---|---|---|---|---|---|
| κC | ||||||||
| F– | –96.57 | 32.40 | –104.45 | –5.76 | –12.61 | –6.14 | 18.08 | |
| Cl– | –81.30 | 19.42 | –85.17 | –4.99 | –6.25 | –4.31 | 10.84 | |
| Br– | –77.45 | 22.64 | –85.50 | –4.83 | –5.74 | –4.00 | 9.45 | |
| I– | –73.30 | 19.07 | –77.69 | –5.60 | –5.08 | –4.00 | 7.87 | |
| Au– | –74.15 | 26.02 | –83.33 | –5.99 | –5.81 | –5.03 | 8.33 | |
| 3κH | ||||||||
| F– | –122.09 | 46.38 | –133.59 | –8.39 | –20.42 | –6.07 | 18.2 | |
| Cl– | –99.49 | 31.06 | –104.74 | –7.44 | –10.86 | –7.49 | 18.4 | |
| Br– | –93.61 | 29.34 | –98.69 | –7.09 | –10.09 | –7.07 | 17.6 | |
| I– | –87.43 | 28.93 | –91.97 | –8.30 | –8.82 | –7.28 | 16.2 | |
| Au– | –87.89 | 39.95 | –99.80 | –8.89 | –9.81 | –9.34 | 21.5 | |
a
All values in kcal/mol, calculated at the M062X/def2-TZVP level of theory.