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HERO ID
4220323
Reference Type
Journal Article
Title
Rotational spectra of 4,4,4-trifluorobutyric acid and the 4,4,4-trifluorobutyric acid-formic acid complex
Author(s)
Choi, YJ; Trevino, A; Stephens, SL; Cooke, SA; Novick, SE; Lin, Wei
Year
2018
Is Peer Reviewed?
Yes
Journal
Journal of Molecular Spectroscopy
ISSN:
0022-2852
EISSN:
1096-083X
Volume
344
Page Numbers
65-70
DOI
10.1016/j.jms.2017.11.001
Web of Science Id
WOS:000424073500010
Abstract
The pure rotational spectra of 4,4,4-trifluorobutyric acid, CF3CH2CH2COOH, and its complex with formic acid were studied by a pulsed nozzle, chirped-pulse Fourier transform microwave spectrometer in the frequency range of 7-13 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 acid and the structure of the 4,4,4-trifluorobutyric acid-formic acid complex using B3LYP/aug-cc-pVTZ and MP2/aug-cc-pVTZ calculations. Only one conformer was observed for 4,4,4-trifluorobutyric acid and its complex with formic acid, in agreement with the calculations. Published by Elsevier Inc.
Keywords
Microwave spectroscopy; Chirped pulse; Ab initio calculations; Structure; 444-Trifluorobutyric acid; 444-Trifluorobutyric acid-formic acid
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