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Table 2 MP2/6-311++G(2d,2p)//MP2/6-311G(d, p) proton affinity (PA) of O, S, and N atoms, deprotonation enthalpy (DPE) of N--H and C--H bonds in the 2TX, and 1.5DPE--PA of seven 2TX...H2O complexes. All the values are in kcal mol-1.

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

atoms and bonds

PA

DPE

complexes

1.5DPE--PA

O(11) (N(1) side)

198.2

 

I

303.0

O(11) (N(7) side)

197.0

 

II

280.0

S(10) (N(1) side)

205.8

 

III

287.2

S(10) (N(3) side)

205.6

 

IV

335.7

N(9)

203.9

 

V

295.4

N(1)--H

 

334.1

VI

285.5

N(3)--H

 

327.4

VII

539.6

N(7)--H

 

318.0

  

C(8)--H

 

359.7

  
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BMC Chemistry

ISSN: 2661-801X

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