Table 5. ELF Parametersa.
| O/S–H o-substituent |
O/N–H in COOH or CONH2 |
|||||
|---|---|---|---|---|---|---|
| compd | V(O/S,H) | V(O/S) | POL% | V(O/N,H) | V(O/N) | POL% |
| Monomers | ||||||
| benzamide | 1.99 | 1.39 | 70.24 | |||
| benzoic acid | 1.81 | 4.32 | 74.82 | |||
| salicylamide | 1.84 | 4.29 | 77.47 | 1.98 | 1.26 | 70.46 |
| 2-mercaptobenzamide | 1.87 | 4.25 | 59.70 | 1.99 | 1.28 | 70.37 |
| salicylic acid | 1.84 | 4.31 | 76.91 | 1.81 | 4.27 | 74.94 |
| thiosalicylic acid | 1.89 | 4.20 | 60.04 | 1.80 | 4.30 | 74.95 |
| salicylamide | 1.78 | 4.41 | 73.81 | 1.99 | 1.29 | 70.20 |
| 2-mercaptobenzamide | 1.87 | 4.24 | 55.21 | 1.99 | 1.40 | 70.27 |
| salicylic acid | 1.78 | 4.38 | 73.72 | 1.88 | 4.36 | 74.79 |
| thiosalicylic acid | 1.88 | 4.22 | 55.07 | 1.79 | 4.34 | 74.89 |
| Dimers | ||||||
| benzamide | 2.06 | 1.00 | 73.53 | |||
| benzoic acid | 1.89 | 4.12 | 78.56 | |||
| salicylamide | 1.85 | 4.29 | 77.39 | 2.05 | 0.89 | 73.46 |
| 2-mercaptobenzamide | 1.87 | 4.26 | 59.37 | 2.07 | 0.92 | 73.42 |
| salicylic acid | 1.83 | 4.30 | 76.80 | 1.87 | 4.12 | 78.44 |
| thiosalicylic acid | 1.89 | 4.21 | 59.74 | 1.88 | 4.14 | 78.41 |
| salicylamide | 1.77 | 4.43 | 73.76 | 2.06 | 0.92 | 73.49 |
| 2-mercaptobenzamide | 1.87 | 4.24 | 55.28 | 2.06 | 1.00 | 73.53 |
| salicylic acid | 1.78 | 4.37 | 73.69 | 1.87 | 4.17 | 78.56 |
| thiosalicylic acid | 1.88 | 4.21 | 55.08 | 1.88 | 4.15 | 78.55 |
a
Populations of the monosynaptic V(O), V(S), and V(N) as well as of disynaptic V(O,H), V(S,H), and V(N,H) valence basins of the proton donating bonds that may be involved in inter- and intramolecular interactions. The polarizations (POL%) of these bonds calculated within the NBO approach are included. Results for systems with closed ring by intramolecular hydrogen bond are bolded. Results for systems without intramolecular hydrogen bond are presented in the normal mode.