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Related Experiment Videos

Vibrational coupling in carboxylic acid dimers.

Chayan K Nandi1, Montu K Hazra, Tapas Chakraborty

  • 1Department of Chemistry, Indian Institute of Technology, Kanpur UP 208016, India.

The Journal of Chemical Physics
|January 6, 2006
PubMed
Summary

Investigating vibrational splitting in hydrogen-bonded carboxylic acid dimers reveals significant frequency shifts. These findings advance our understanding of molecular interactions in dimers like benzoic and formic acid.

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Area of Science:

  • * Physical Chemistry
  • * Molecular Spectroscopy
  • * Quantum Chemistry

Background:

  • * Carboxylic acid dimers form doubly hydrogen-bonded networks.
  • * Understanding vibrational level splitting is crucial for characterizing these networks.
  • * Benzoic acid and formic acid serve as model systems for this investigation.

Purpose of the Study:

  • * To investigate vibrational level splitting in the ground electronic state of carboxylic acid dimers.
  • * To measure and assign vibrational frequencies of pure and mixed dimers.
  • * To analyze the coupling between vibrational levels and hydrogen-bond dynamics.

Main Methods:

  • * Dispersed fluorescence spectroscopy in a supersonic jet expansion.
  • * Density-functional-theory (DFT) calculations for vibrational mode analysis.

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  • * Analysis of infrared spectra and comparison with dispersed fluorescence data.

    • Main Results:

    • * Experimentally measured fundamental and combination vibration frequencies for benzoic acid and formic acid dimers.
    • * DFT calculations confirm in-phase and out-of-phase monomer mode combinations with significant frequency splitting.
    • * Analysis of coupled g-u vibrational levels and assignment of dispersed fluorescence spectra for the mixed dimer.

    Conclusions:

    • * Vibrational frequencies of dimer modes are largely combinations of monomer modes, exhibiting significant splitting.
    • * Hydrogen-bond vibrations are extensively mixed with ring modes in the S1 state.
    • * The study provides detailed insights into the vibrational dynamics of hydrogen-bonded carboxylic acid dimers.