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Aqueous solvation effect on the prototropic tautomerism of 2‐thiocytosine
Author(s) -
Contreras J. Guillermo,
Alderete Joel B.
Publication year - 1995
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.610080603
Subject(s) - tautomer , chemistry , solvation , ionization , aqueous solution , computational chemistry , gas phase , implicit solvation , stereochemistry , organic chemistry , molecule , ion
Free energies of solvation were calculated for the four most stable gas‐phase tautomeric forms of 2‐thiocytosine (TC) using a local field SCF procedure with the solvation model SM2. The calculated changes in the free energies for each pair of tautomers reveal that all six possible equilibria tend to produce the thione‐amino TC(1, 8, 8) and TC(3, 8, 8) species. This is in agreement with UV and ionization constant data.