Table 6 Atomic basin integrated propertiesaof the hydrogen atoms in H-bond interactions and the relative difference between H-bonded complexes and parent molecule.
From: An ab initioand AIM investigation into the hydration of 2-thioxanthine
complexes | interaction | q | Δq | E | ΔE | |M| | Δ|M| | ν | Δν |
|---|---|---|---|---|---|---|---|---|---|
I | N(1)--H...O | 0.449 | -0.075 | -0.373 | 0.041 | 0.110 | -0.043 | 17.43 | -9.52 |
| Â | O--H...O | 0.346 | -0.156 | -0.32 | 0.101 | 0.125 | -0.037 | 14.83 | -10.05 |
II | N(7)--H...O | 0.293 | -0.223 | -0.274 | 0.14 | 0.088 | -0.059 | 14.93 | -10.93 |
| Â | O--H...O | 0.253 | -0.249 | -0.265 | 0.156 | 0.101 | -0.061 | 14.41 | -10.47 |
III | N(3)--H...O | 0.213 | -0.301 | -0.235 | 0.178 | 0.082 | -0.068 | 13.61 | -12.55 |
| Â | O--H...O | 0.170 | -0.332 | -0.235 | 0.186 | 0.080 | -0.082 | 12.79 | -12.09 |
IV | C--H...O | 0.751 | -0.153 | -0.512 | 0.071 | 0.104 | -0.006 | 37.46 | -8.08 |
| Â | O--H...O | 0.371 | -0.131 | -0.33 | 0.091 | 0.14 | -0.022 | 16.28 | -8.60 |
V | N(1)--H...O | 0.44 | -0.084 | -0.37 | 0.044 | 0.108 | -0.045 | 15.00 | -11.95 |
| Â | O--H...S | 0.369 | -0.133 | -0.33 | 0.091 | 0.145 | -0.017 | 16.54 | -8.34 |
VI | N(3)--H...O | 0.425 | -0.089 | -0.361 | 0.052 | 0.105 | -0.045 | 14.23 | -11.93 |
| Â | O--H...S | 0.365 | -0.137 | -0.327 | 0.094 | 0.144 | -0.018 | 16.28 | -8.60 |
VII | C--H...O | 0.828 | -0.076 | -0.549 | 0.034 | 0.085 | -0.025 | 36.52 | -9.02 |