Theoretical study of spin-spin coupling across the hydrogen (O-H...N) bond in adenosine derivatives

J Mol Model. 2009 Jun;15(6):651-8. doi: 10.1007/s00894-009-0473-6. Epub 2009 Feb 24.

Abstract

The study of spin-spin coupling constants across hydrogen bond provides useful information about configuration of complexes. The interesting case of such interactions was observed as a coupling across an intramolecular hydrogen bond in 8-bromo-2',3'-O-isopropylideneadenosine between the -CH2OH (at 5'' proton) group and the nitrogen atom of adenine. In this paper we report theoretical investigations on the 4hJNH coupling across the H''-C-O-H...N hydrogen bond in adenosine derivatives in various solvent models.

MeSH terms

  • Adenosine / analogs & derivatives*
  • Adenosine / chemistry
  • Binding Sites
  • Computer Simulation
  • Hydrogen Bonding
  • Kinetics
  • Magnetic Resonance Spectroscopy / methods
  • Models, Molecular*
  • Molecular Structure
  • Protons
  • Stereoisomerism
  • Thermodynamics

Substances

  • 8-bromo-2,3'-isopropylidene adenosine
  • Protons
  • Adenosine