Polar (acyclic) Isomer of Formic Acid Dimer: Raman Spectroscopy Study

Details Polar (acyclic) Isomer of Formic Acid Dimer: Raman Spectroscopy Study Polar (acyclic) Isomer of Formic Acid Dimer: Raman Spectroscopy Study

Jun 2009

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2009mss..confera09b&link_type=abstract

"International Symposium On Molecular Spectroscopy, 64th Meeting, Held 22-26 June, 2009 at Ohio State University. http://molspec

Computer Science

Infrared/Raman

Scientific paper

Formic (methanoic) acid spectral range of 575-1150 cm^{-1} has been studied by gas-phase Raman spectroscopy method. A weak Raman-active vibration of polar (acyclic) HCOOH dimer has been found at 864±2.1 cm^{-1} and assigned using quantum chemistry data. The temperature-dependence of intensity ratios of Raman lines was used to evaluate the thermodynamic parameters of polar dimer. Its experimental dimerization enthalpy (bigtriangleupH) was found to be -8.6±0.2 kcal mol^{-1}. Entropy of dimerization has been evaluated using theoretical (MP2) Raman scattering activities. Its value (bigtriangleupS) is estimated as -36±2 cal mol^{-1} K^{-1}. The results are compared with the published experimental data and calculations. The presented results can be used for molecular dynamics simulations, hydrogen bond energy estimation, and analysis of CH_2O_2 vapor density measurements.

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