Table 2. Fragment (IQA) Decomposition of the ΔEPauli Term from EDA of the Systems Studieda.
| A = acceptor | B = donor | ΔεPauli,A | ΔεPauli,B | ΔεPauli,AB | ΔEPauli |
|---|---|---|---|---|---|
| H2O | H2O | 12.0 | 11.5 | –15.5 | 8.0 |
| H2O | MeOH | 14.2 | 12.5 | –17.2 | 9.5 |
| MeOH | MeOH | 14.3 | 14.0 | –18.0 | 10.2 |
| H2O | NH3 | 15.6 | 15.1 | –18.5 | 12.2 |
| NH4+ | H2O | 32.8 | 21.7 | –32.7 | 21.8 |
| Li+ | H2O | 20.6 | 10.5 | –18.4 | 12.6 |
| Na+ | H2O | 22.4 | 5.6 | –19.7 | 8.3 |
| K+ | H2O | 27.7 | 1.3 | –22.2 | 6.7 |
| NH4+ | C4H4S | 16.2 | 26.4 | –27.2 | 15.4 |
| NH4+ | C6H6 | 17.5 | 23.6 | –26.5 | 14.6 |
| NH4+ | C4H4O | 17.0 | 22.3 | –24.8 | 14.4 |
| NH4+ | C4H4NH | 21.9 | 24.6 | –27.7 | 18.8 |
| Li+ | C6H6 | 22.7 | 6.5 | –16.5 | 12.7 |
| Na+ | C6H6 | 18.0 | 1.1 | –13.5 | 5.6 |
| K+ | C6H6 | 30.5 | –1.8 | –21.7 | 7.0 |
| C6H6 | C6H6 | 10.5 | 10.5 | –13.9 | 7.1 |
| C5H5N | C6H6 | 11.8 | 10.0 | –14.4 | 7.4 |
| C4H4N2 | C6H6 | 12.4 | 9.6 | –14.9 | 7.1 |
| DMA | C6H6 | 11.5 | 12.0 | –16.3 | 7.2 |
| C6H6 | C6H6 (T) | 5.8 | 7.8 | –9.6 | 4.1 |
| C6H6 | C6H5F | 2.1 | 2.5 | –3.5 | 1.2 |
| C6H6 | C6H5Cl | 13.8 | –2.0 | –9.2 | 2.7 |
| C6H6 | C6H5Br | 18.0 | –2.9 | –11.8 | 3.3 |
| C6F6 | F– | 17.2 | 1.4 | –9.0 | 9.6 |
| C6F6 | Cl– | 6.3 | 7.0 | –5.1 | 8.3 |
| C6F6 | Br– | 3.8 | 11.0 | –5.5 | 9.2 |
a
All the energies are given in kcal/mol. DMA = dimethylacetamide.