Table 1. Fragment (IQA) Decomposition of the ΔEelec Term From EDA of the Systems Studieda.
| A = acceptor | B = donor |
|
|
Δεelec,A | Δεelec,B | Δεelec,AB | ΔEelec | ||
|---|---|---|---|---|---|---|---|---|---|
| H2O | H2O | 0.050 | 0.043 | –6.1 | –0.6 | –2.2 | –8.9 | ||
| H2O | MeOH | 0.055 | 0.050 | –6.8 | –0.9 | –1.6 | –9.4 | ||
| MeOH | MeOH | 0.058 | 0.052 | –7.2 | –1.1 | –1.3 | –9.7 | ||
| H2O | NH3 | 0.080 | 0.045 | –10.2 | –0.4 | –2.3 | –12.9 | ||
| NH4+ | H2O | 0.077 | 0.060 | –26.7 | –2.3 | 1.9 | –27.2 | ||
| Li+ | H2O | 0.062 | 0.012 | –26.7 | 0.1 | –7.3 | –33.9 | ||
| Na+ | H2O | 0.051 | 0.022 | –17.5 | 0.2 | –8.1 | –25.4 | ||
| K+ | H2O | 0.039 | 0.042 | –11.0 | 0.6 | –8.5 | –19.0 | ||
| NH4+ | C4H4S | 0.139 | 0.041 | –32.9 | –2.5 | 22.0 | –13.4 | ||
| NH4+ | C6H6 | 0.122 | 0.044 | –29.3 | –1.9 | 17.4 | –13.8 | ||
| NH4+ | C4H4O | 0.108 | 0.041 | –27.1 | –2.3 | 17.2 | –12.1 | ||
| NH4+ | C4H4NH | 0.124 | 0.046 | –32.6 | –2.4 | 15.8 | –19.2 | ||
| Li+ | C6H6 | 0.069 | 0.014 | –28.7 | –0.3 | 12.7 | –16.4 | ||
| Na+ | C6H6 | 0.042 | 0.021 | –13.2 | –0.1 | 0.0 | –13.3 | ||
| K+ | C6H6 | 0.047 | 0.049 | –12.8 | –0.2 | 1.4 | –11.5 | ||
| C6H6 | C6H6 | 0.080 | 0.080 | –1.8 | –1.8 | 1.2 | –2.4 | ||
| C5H5N | C6H6 | 0.082 | 0.078 | –2.5 | –1.8 | 1.3 | –3.0 | ||
| C4H4N2 | C6H6 | 0.083 | 0.078 | –3.4 | –1.7 | 2.0 | –3.1 | ||
| DMA | C6H6 | 0.089 | 0.073 | –3.8 | –1.7 | 1.5 | –4.0 | ||
| C6H6 | C6H6 (T) | 0.054 | 0.044 | –1.9 | –0.9 | 0.9 | –1.9 | ||
| C6H6 | C6H5F | 0.021 | 0.015 | 0.0 | 0.1 | 0.5 | 0.7 | ||
| C6H6 | C6H5Cl | 0.028 | 0.060 | –0.9 | 0.1 | 0.3 | –0.5 | ||
| C6H6 | C6H5Br | 0.099 | 0.074 | –1.2 | –0.1 | 0.2 | –1.1 | ||
| C6F6 | F– | 0.145 | 0.046 | –6.1 | 13.2 | –21.8 | –14.7 | ||
| C6F6 | Cl– | 0.187 | 0.038 | –6.5 | 5.6 | –10.3 | –11.2 | ||
| C6F6 | Br– | 0.099 | 0.074 | –8.0 | 3.7 | –7.2 | –11.5 |
a
All the energies are given in kcal/mol. DMA = dimethylacetamide.