Infrared multiple photon dissociation spectroscopy of potassiated proline

J Phys Chem A. 2008 Nov 27;112(47):11972-4. doi: 10.1021/jp809111b.

Abstract

The structure of proline in [proline + K]+ has been investigated in the gas phase using high level DFT and MP2 calculations and infrared photo dissociation spectroscopy with a free electron laser (FELIX). The respective FELIX spectrum of [proline + K]+ matches convincingly the calculated spectra of two structurally closely related and nearly iso-energetic zwitterionic salt bridge (SB) structures. An additional unresolved band at approximately 1725 cm(-1) matching with the characteristic CO stretching mode of charge solvation (CS) structures points toward the presence of a minor population of these conformers of proline in [proline + K]+. However, theory predicts a significant energy gap of 18.9 kJ mol(-1) (B3LYP/6-311++G(2d,2p)) or 15.6 kJ mol(-1) (MP2) between the lowest CS conformer of proline and the clearly favored SB structure.

Publication types

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

MeSH terms

  • Photons*
  • Potassium / chemistry*
  • Proline / chemistry*
  • Quantum Theory
  • Spectrophotometry, Infrared

Substances

  • Proline
  • Potassium