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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
  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
  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
  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
  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
  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
  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
  1. aAll values in atomic units: q, net charge; E, atomic energy; |M|, first moment; ν, volume.