Table 4. Fragment (IQA) Decomposition of the ΔEint Term from EDA of the Systems Studieda.
| A = acceptor | B = donor | Δεdef.el,A | Δεdef.el,A | Δεint,AB | ΔEint |
|---|---|---|---|---|---|
| H2O | H2O | 6.0 | 13.1 | –24.1 | –5.0 |
| H2O | MeOH | 7.8 | 13.7 | –26.7 | –5.2 |
| MeOH | MeOH | 7.3 | 15.0 | –27.4 | –5.1 |
| H2O | NH3 | 5.2 | 17.2 | –29.3 | –6.8 |
| NH4+ | H2O | –3.2 | 28.8 | –48.8 | –23.1 |
| Li+ | H2O | –7.7 | 19.5 | –45.8 | –34.0 |
| Na+ | H2O | 4.2 | 11.5 | –39.2 | –23.6 |
| K+ | H2O | 15.1 | 6.3 | –38.6 | –17.2 |
| NH4+ | C4H4S | –33.1 | 45.4 | –29.2 | –16.9 |
| NH4+ | C6H6 | –26.5 | 38.8 | –29.2 | –16.8 |
| NH4+ | C4H4O | –25.2 | 36.5 | –26.7 | –15.4 |
| NH4+ | C4H4NH | –28.8 | 40.2 | –33.7 | –22.4 |
| Li+ | C6H6 | –11.9 | 29.2 | –53.4 | –36.1 |
| Na+ | C6H6 | 2.7 | 14.2 | –39.1 | –22.2 |
| K+ | C6H6 | 15.8 | 7.8 | –39.1 | –15.5 |
| C6H6 | C6H6 | 9.1 | 9.1 | –14.8 | 7.0 |
| C5H5N | C6H6 | 9.4 | 9.0 | –15.6 | 7.2 |
| C4H4N2 | C6H6 | 8.9 | 9.4 | –16.0 | 7.3 |
| DMA | C6H6 | 7.9 | 11.5 | –18.2 | 6.7 |
| C6H6 | C6H6 (T) | 3.8 | 7.7 | –10.5 | 3.7 |
| C6H6 | C6H5F | 2.1 | 2.7 | –3.4 | 1.4 |
| C6H6 | C6H5Cl | 12.9 | –1.4 | –10.1 | 1.4 |
| C6H6 | C6H5Br | 16.8 | –2.4 | –13.1 | 1.3 |
| C6F6 | F– | 23.1 | 0.3 | –48.7 | –25.2 |
| C6F6 | Cl– | 4.2 | 8.4 | –26.1 | –13.5 |
| C6F6 | Br– | –1.9 | 13.5 | –21.9 | –10.2 |
a
All the energies are given in kcal/mol. DMA = dimethylacetamide.