A comparative ab initio study of intramolecular proton transfer in model alpha-hydroxyalkoxides

J Chem Phys. 2005 Mar 22;122(12):124316. doi: 10.1063/1.1869474.

Abstract

A comparative ab initio study was performed on the intramolecular proton-transfer reaction that occurs in alpha-hydroxyethanoxy, alpha-hydroxyphenoxide, and alpha-hydroxyethenoxy anions. The intramolecular proton transfer occurs in a five-member atom arrangement, between two oxygen atoms separated by a carbon-carbon bond. The chosen systems serve as models for alpha-hydroxyalkoxide molecules where the carbon-carbon bond varies from a single bond (the glycolate anion or alpha-hydroxyethanoxide anion) to a part of an aromatic ring (the alpha-hydroxyphenoxide anion), and finally to a double bond (the alpha-hydroxyethenoxide anion). Particular attention was given to the evolution along the intrinsic reaction coordinate of such properties as energies, relevant structural parameters, Mulliken charges, dipole moments, and 1H-NMR chemical shifts to reveal the similarities and differences for the proton transfer in the model systems.

Publication types

  • Comparative Study
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Alcohols / chemistry*
  • Anions / chemistry*
  • Ethers / chemistry*
  • Magnetic Resonance Spectroscopy
  • Models, Molecular
  • Protons*

Substances

  • Alcohols
  • Anions
  • Ethers
  • Protons