Infrared matrix-isolation spectroscopy of trifluoroacetic acid hydrates

Add time:08/02/2019    Source:sciencedirect.com

Infrared spectra of trifluoroacetic acid (TFA) hydrates CF3COOH–(H2O)n have been observed in Ar matrix. A comparison of the spectra with theoretical calculations led us to the assignments of vibrational peaks for TFA–(H2O)n up to n = 4. The vibrational peaks of the zwitterion cluster, i.e. (CF3COO−)(H3O+)(H2O)m, have been tentatively assigned for the first time.

► Extensive measurement of trifluoroacetic acid-(H2O)n complexes up to 4. ► Density functional calculations of the hydrate clusters including metastables. ► Tentative assignment of zwitterionic species for n > 4.

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