An exploratory set of ab initio molecular orbital computations were carried out on various conformations of ribose and deoxy-ribose model compounds to establish the nature of possible interactions between the 5'- hydroxyl and the oxygen of the ribose ring. Moreover, the investigation was extended to the hydrogen bonding between the two adjacent hydroxyls 2' - and 3' to explore their effect on the stabilization of the whole system. The consistent presence of a rather unusual weak hydrogen bond between the proton of C2'-H and the O5' of the hydroxy methyl group for the g-g- conformation of the-CH2-OH functional group has been studied by using Bader's atoms in molecules (AIM) method.
- Ab initio molecular orbital
- Ribose and deoxy-ribose modelcompounds
- Theory of atoms in molecules
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry