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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
Subject(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_
Issue Date:6/21/2017
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:APS
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/96976
DOI:10.15278/isms.2017.WD04
Date Available in IDEALS:2017-07-27


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