From: An ab initioand AIM investigation into the hydration of 2-thioxanthine
complexes | donor NBOs | acceptor NBOs | ΔE(2) |
---|---|---|---|
I | LP(O11)a | σ* (H17-O16) | 4.2 |
 | LP(O16) | σ* (N1-H12) | 11.2 |
II | LP(O11) | σ* (H17-O16) | 9.7 |
 | LP(O16) | σ* (N7-H13) | 17.8 |
III | LP(N3) | σ* (H17-O16) | 4.5 |
 | LP(O16) | σ* (N3-H15) | 10.4 |
IV | LP(N11) | σ* (H17-O16) | 3.0 |
 | LP(O16) | σ* (C8-H14) | 0.4 |
V | LP(S10) | σ* (O16-H17) | 6.3 |
 | LP(O16) | σ* (N1-H12) | 16.3 |
VI | LP(S10) | σ* (O16-H17) | 6.6 |
 | LP(O16) | σ* (N3-H15) | 18.5 |
VII | LP(O16) | σ* (C8-H14) | 4.7 |