A Study of the Monohydrate and Dihydrate Complexes of Perfluoropropionic Acid Using Chirped-Pulse Fourier Transform Microwave (CP-FTMW) Spectroscopy
2015-10-22 | journal article; research paper
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A Study of the Monohydrate and Dihydrate Complexes of Perfluoropropionic Acid Using Chirped-Pulse Fourier Transform Microwave (CP-FTMW) Spectroscopy
Grubbs, G. S.; Obenchain, D. A. ; Frank, D. S.; Novick, S. E.; Cooke, S. A.; Serrato, A. & Lin, W. (2015)
The Journal of Physical Chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory, 119(42) pp. 10475-10480. DOI: https://doi.org/10.1021/acs.jpca.5b08347
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- Authors
- Grubbs, G. S.; Obenchain, Daniel A. ; Frank, Derek S.; Novick, Stewart E.; Cooke, S. A.; Serrato, Agapito; Lin, Wei
- Abstract
- This work reports the first known spectroscopic observation of the monohydrate and dihydrate complexes of perfluoropropionic acid (PFPA). The spectra have been observed using a chirped-pulse Fourier transform microwave (CP-FTMW) spectrometer in the 7750 to 14,250 MHz region. The structures of the species have been confirmed with the aid of ab initio quantum chemical calculations. Rotational constants A, B, and C have been determined and reported for both species along with centrifugal distortion constants ΔJ, ΔJK, ΔK, δJ, δK for H2O-PFPA and ΔJ, ΔJK, and δJ for (H2O)2-PFPA. Effects due to large amplitude motions were not observable in these experiments. Structures of the complexes have been determined using a combination of experimental second moment values and ab initio results. The complexation of the -OH of one or two water molecules has been found to occur in the plane of the carboxylic acid group forming a six- or eight-member ring.
- Issue Date
- 22-October-2015
- Journal
- The Journal of Physical Chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory
- ISSN
- 1089-5639
- eISSN
- 1520-5215
- Language
- English