A conformational analysis of 1-(1-Deoxy-β-D-Psicorofuranosyl) thymine (1) and 1-(β-D-Ribofuranosyl) thymine (2) has been performed by using the semiempirical AM1 methodology. A topological analysis of the total charge density and the Laplacian of both molecules is carried out in order to assess the presence of an intramolecular hydrogen bond. It is concluded that a clear hydrogen bond exists in structure (1) in such a way that the primary alcohol is experimentally found totally unreactive with any reagent in any condition. © 1994.
- AM1 semiempirical method.
- Charge density topological analysis
- Conformational analysis of thymine 1-(1-Deoxy-β-D-Psicorofuranosyl) nucleoside
- Intramolecular hydrogen bond
- Laplacian of the charge density