Skip to main content

Table 5 Electron density topological properties at the BCP of the X--H...Y H-bonds in the 2TX...H2O complexes.

From: An ab initioand AIM investigation into the hydration of 2-thioxanthine

complexes interactions ρ 2ρ ε ΔrH ΔrY ΔrHrY
I N(1)--H...O 0.0269 0.1009 0.0495 0.9885 1.0125 2.001
  O--H...O 0.0206 0.0840 0.0205 0.702 0.8135 1.5155
II N(7)--H...O 0.0316 0.0877 0.0920 1.0914 1.0952 2.1866
  O--H...O 0.0224 0.0741 0.1277 0.3525 0.9298 1.2823
III N(3)--H...O 0.0178 0.0669 0.0860 0.9108 1.0213 1.9321
  O--H...O 0.0129 0.0446 0.1155 0.6701 1.0385 1.7086
IV C--H...O 0.0101 0.0405 2.1209 0.4934 0.4889 0.9823
  O--H...O 0.0218 0.0764 0.0304 0.657 0.9505 1.6075
V N(1)--H...O 0.0306 0.1198 0.0308 1.0878 1.0732 2.161
  O--H...S 0.0170 0.0489 0.0333 0.6224 0.6248 1.2472
VI N(3)--H...O 0.0335 0.1292 0.0308 1.0782 1.109 2.1872
  O--H...S 0.0171 0.0486 0.0348 0.6271 0.5859 1.213
VII C--H...O 0.0156 0.0585 0.0317 0.9145 0.7611 1.6756
  1. Electron Density (ρ), Laplacian (2ρ), Ellipticity (ε), the difference of atomic radius (Δr) between monomer and H-bonded complexes. All units are atomic units.