Rotational spectra of 4,4,4-trifluorobutyric acid and the 4,4,4-trifluorobutyric acid-formic acid complex
Stephens, Susanna L.
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https://hdl.handle.net/2142/96976
Description
Title
Rotational spectra of 4,4,4-trifluorobutyric acid and the 4,4,4-trifluorobutyric acid-formic acid complex
Author(s)
Stephens, Susanna L.
Contributor(s)
Lin, Wei
Novick, Stewart E.
Cooke, S.A.
Treviño, Alex
Choi, Yoon Jeong
Issue Date
2017-06-21
Keyword(s)
Clusters/complexes
Abstract
The pure rotational spectra of 4,4,4-trifluorobutyric acid, CF$_3$CH$_2$CH$_2$COOH, and its complex with formic acid, were studied by a pulsed nozzle, chirped-pulse Fourier transform microwave spectrometer in the frequency range of 8-12 GHz. The rotational constants and centrifugal distortion constants were determined for the first time. Quantum chemical calculations were carried out exploring possible conformations of 4,4,4-trifluorobutyric and the structure of the 4,4,4-trifluorobutyric acid-formic acid complex using B3LYP/aug-cc-pVTZ and MP2/aug-cc-pVTZ calculations. The experimental spectroscopic constants are compared to those obtained from $it{ab}$ $it{initio}$ calculations. _x000d_
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