Methylsalicylate: a rotational spectroscopy study

J Phys Chem A. 2007 Sep 20;111(37):9076-9. doi: 10.1021/jp0723970. Epub 2007 Aug 28.

Abstract

We report the free-jet rotational spectra of methylsalicylate, a molecule with a possible tautomeric and conformational equilibrium. In the ground electronic state, the molecule adopts a form stabilized by an intramolecular hydrogen bond between the phenolic hydrogen and the carbonylic oxygen, and this structure is characterized as the lowest-energy form by quantum chemical calculations. All rotational transitions are split because of the internal rotation of the methyl group, and the value of the barrier for this motion was determined to be V(3) = 5.38 kJ mol(-1).

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Molecular Structure
  • Quantum Theory
  • Rotation
  • Salicylates / chemistry*
  • Spectrum Analysis
  • Thermodynamics

Substances

  • Salicylates
  • methyl salicylate