CINF 64 |
| Our recent studies on the anions of the biologically relevant molecules and complexes suggest that even small molecules like nucleic acid bases are challenging systems in terms of identifying most stable tautomers. Although the most stable neutral tautomers had been identified decades ago, the anionic tautomers have just been discovered among unconventional structures that do not result from oxo-hydroxy and/or imine/amine tautomerizations. The current contribution describes the procedure of finding low energy tautomers which have not been identified with the common organic chemistry knowledge. This procedure consists of (i) combinatorial generation of tautomers, (ii) initial density functional B3LYP geometry optimization and optimal energy screening and (iii) the final energy refinement at MP2 and CCSD(T) level of the top hits from step (ii). The library of initial geometries of tautomers is generated with TauTGen, the tautomer generator program. |
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Sci-Mix
8:00 PM-10:00 PM, Monday, 11 September 2006 Moscone Center -- Hall D, Sci-Mix
Division of Chemical Information |