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Conformational Map of Phenolic Acids.

Vanessa CortijoElena R AlonsoSantiago MataJosé Luis Alonso
Published in: The journal of physical chemistry. A (2018)
The benefits of vaporization by laser ablation and the high resolution and sensitivity attained by the chirped pulse Fourier transform microwave spectroscopy CP-FTMW have provided the first conformational map of the simplest phenolic acids of trans-cinnamic and p-coumaric. Two conformers of trans-cinnamic acid and four conformers of trans-p-coumaric acid have been characterized under the isolation conditions of a supersonic expansion. The spectroscopic constants derived from the analysis of the rotational spectra compared with those predicted theoretically provide an unmatched means to achieve an unambiguous identification of the observed species.
Keyphrases
  • high resolution
  • single molecule
  • molecular dynamics
  • molecular dynamics simulations
  • molecular docking
  • radiofrequency ablation
  • blood pressure
  • mass spectrometry
  • high density
  • high speed
  • density functional theory