An ab initio study on ribo and deoxy-ribo models for nucleosides and nucleotides

H. Henry-Riyad, T. H. Tang, I. G. Csizmadia

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)67-77
Number of pages11
JournalJournal of Molecular Structure: THEOCHEM
Volume492
Issue number1-3
DOIs
Publication statusPublished - Nov 29 1999

Keywords

  • Ab initio molecular orbital
  • Ribose and deoxy-ribose modelcompounds
  • Theory of atoms in molecules

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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