Table 3. Fragment (IQA) Decomposition of the ΔEorb Term from EDA of the Systems Studieda.
| A = acceptor | B = donor | Δεorb,A | Δεorb,B | Δεorb,AB | ΔEorb |
|---|---|---|---|---|---|
| H2O | H2O | 0.1 | 2.1 | –6.4 | –4.2 |
| H2O | MeOH | 0.5 | 2.1 | –7.8 | –5.3 |
| MeOH | MeOH | 0.3 | 2.1 | –8.0 | –5.6 |
| H2O | NH3 | –0.2 | 2.5 | –8.5 | –6.1 |
| NH4+ | H2O | –9.3 | 9.4 | –17.9 | –17.7 |
| Li+ | H2O | –1.6 | 8.9 | –20.0 | –12.7 |
| Na+ | H2O | –0.7 | 5.6 | –11.4 | –6.5 |
| K+ | H2O | –1.5 | 4.4 | –7.9 | –5.0 |
| NH4+ | C4H4S | –16.4 | 21.4 | –23.9 | –18.9 |
| NH4+ | C6H6 | –14.7 | 17.2 | –20.1 | –17.6 |
| NH4+ | C4H4O | –15.2 | 16.5 | –19.1 | –17.7 |
| NH4+ | C4H4NH | –18.1 | 18.0 | –21.8 | –22.0 |
| Li+ | C6H6 | –5.8 | 23.1 | –49.6 | –32.3 |
| Na+ | C6H6 | –2.1 | 13.2 | –25.5 | –14.4 |
| K+ | C6H6 | –2.0 | 9.9 | –18.8 | –10.9 |
| C6H6 | C6H6 | 0.4 | 0.4 | –2.1 | –1.3 |
| C5H5N | C6H6 | 0.2 | 0.8 | –2.5 | –1.5 |
| C4H4N2 | C6H6 | –0.1 | 1.4 | –3.0 | –1.7 |
| DMA | C6H6 | 0.2 | 1.2 | –3.4 | –2.0 |
| C6H6 | C6H6 (T) | –0.1 | 0.8 | –1.8 | –1.2 |
| C6H6 | C6H5F | 0.0 | 0.0 | –0.5 | –0.4 |
| C6H6 | C6H5Cl | 0.0 | 0.5 | –1.2 | –0.7 |
| C6H6 | C6H5Br | 0.1 | 0.6 | –1.5 | –0.8 |
| C6F6 | F– | 12.0 | –14.2 | –17.9 | –20.1 |
| C6F6 | Cl– | 4.4 | –4.2 | –10.7 | –10.5 |
| C6F6 | Br– | 2.3 | –1.2 | –9.1 | –8.0 |
a
All the energies are given in kcal/mol. DMA = dimethylacetamide.