Table 2 MP2/6-311++G(2d,2p)//MP2/6-311G(d, p) proton affinity (PA) of O, S, and N atoms, deprotonation enthalpy (DPE) of N--H and C--H bonds in the 2TX, and 1.5DPE--PA of seven 2TX...H2O complexes. All the values are in kcal mol-1.
From: An ab initioand AIM investigation into the hydration of 2-thioxanthine
| atoms and bonds | PA | DPE | complexes | 1.5DPE--PA |
|---|---|---|---|---|
| O(11) (N(1) side) | 198.2 | I | 303.0 | |
| O(11) (N(7) side) | 197.0 | II | 280.0 | |
| S(10) (N(1) side) | 205.8 | III | 287.2 | |
| S(10) (N(3) side) | 205.6 | IV | 335.7 | |
| N(9) | 203.9 | V | 295.4 | |
| N(1)--H | 334.1 | VI | 285.5 | |
| N(3)--H | 327.4 | VII | 539.6 | |
| N(7)--H | 318.0 | |||
| C(8)--H | 359.7 |