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1 Polish Journal of Chemistry

1 1998

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Theoretical density functional studies of tautomeric and conformational forms of N(4)-hydroxycytosine and its 5-fluoro and 5-methyl derivatives

Bakalarski G., Lesyng B.

Polish Journal of Chemistry

1998

Vol. 72, nr 7S

1792-1797

Density functional (DFT) calculations at the BLYP/DNP and B3LYP/6-31G(d,p) levels were performed for amino and imino tautomers of N(4)-hydroxycytosine (HC), N(4)-hydroxy-5-fluorocytosine (5F-HC) and N(4)-hydroxy-5-methylcytosine (5Me-HC). Full optimization of the molecular skeleton and zero-point vibrational corrections computed at the B3LYP level were included in the energy analysis. THe results are compared with ab initio MBPT(2)/6-31G(d,p)//HF/6-31G(d,p) calculations [1] performed for HC and 5F-HC. THe DFT methods, and in particular the B3LYP approximatio, predict properly the higher stability of the imino tautomers, and with lower computational costs reproduce very well the energy differences obtained using the conventional ab initio methods.