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Table 4 Second-order perturbation stabilization energies ΔE(2) (kcal mol-1) of the H-bonded complexes

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

  1. aLP = lone pair orbital; b σ * = σ antibonding orbital.