Conformational equilibria in diols: the rotational spectrum of chiral 1,3-butandiol

J Phys Chem A. 2011 Sep 1;115(34):9585-9. doi: 10.1021/jp200187f. Epub 2011 Mar 18.

Abstract

The rotational spectra of five conformers of 1,3-butandiol have been measured by pulsed jet Fourier transform microwave spectroscopy. All of them are stabilized by an internal hydrogen bond and all of them have a GG' or a G'G arrangement of the two hydroxyl oxygens, which means that both oxygen atoms are on the same side with respect to the C1C2C3 plane. Apart from the spectroscopic constants, the relative abundances in the supersonic expansion are provided.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Butylene Glycols / chemistry*
  • Chemistry, Physical*
  • Hydrogen Bonding
  • Hydroxides / chemistry*
  • Models, Molecular
  • Molecular Conformation
  • Oxygen / chemistry*
  • Rotation
  • Spectroscopy, Fourier Transform Infrared
  • Stereoisomerism
  • Thermodynamics

Substances

  • Butylene Glycols
  • Hydroxides
  • 1,3-butylene glycol
  • hydroxide ion
  • Oxygen