Proton transfer in (HCOOH)2: an IR high-resolution spectroscopic study of the antisymmetric C-O stretch

J Phys Chem A. 2007 Aug 9;111(31):7355-63. doi: 10.1021/jp070763+. Epub 2007 Jun 7.

Abstract

We report the fully analyzed high-resolution spectrum of the carboxylic acid dimer (HCOOH)2 in the gas phase. High-resolution IR spectra in the region of the antisymmetric C-O stretch vibration have been recorded at 1221.0-1226.7 cm(-1). The data could be fit within experimental uncertainty to a rigid rotor Watson S-reduced Hamiltonian. The vibrational frequency of the C-O vibration is 1225.3430(3) cm(-1). On the basis of the measurement of a tunneling splitting of 0.0158(4)cm(-1) for the lower state and 0.0100(3) cm(-1) for the upper state, we determine a proton-transfer time of 1.0 and 1.7 ns for the ground and the vibrationally excited state, respectively.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Carbon / chemistry*
  • Carboxylic Acids / chemistry*
  • Dimerization
  • Formates / chemistry
  • Gases / chemistry*
  • Infrared Rays
  • Oxygen / chemistry*
  • Protons*
  • Spectrum Analysis
  • Vibration*

Substances

  • Carboxylic Acids
  • Formates
  • Gases
  • Protons
  • formic acid
  • Carbon
  • Oxygen