TY - JOUR
T1 - Microwave spectrum of perfluoropentanoic acid
AU - Pejlovas, Aaron M.
AU - Li, Kexin
AU - Kukolich, Stephen G.
AU - Lin, Wei
N1 - Funding Information:
WL gratefully acknowledges the financial support from the Welch Foundation for the University of Texas at Brownsville. This material is based, in part, upon work supported by the National Science Foundation under grant no. CHE-10557796 at the University of Arizona (SGK).
PY - 2014/8/28
Y1 - 2014/8/28
N2 - The pure rotational spectrum of perfluoropentanoic acid, CF 3CF2CF2CF2COOH, has been measured using a pulsed beam Fourier transform Flygare-Balle type microwave spectrometer in the frequency range of 4-7 GHz. A total of 34 transitions, including a-type and b-type transitions were observed and analyzed. The three rotational constants and two quartic centrifugal distortion constants were determined for the first time. The rotational constants are A = 1063.0518(5) MHz, B = 374.8849(1) MHz, and C = 359.2965(1) MHz. Theoretical predictions from ab initio calculations using MP2/6-311G++(2d, p) and MP2/cc-pVTZ were performed and the results are in reasonably good agreement with experimental values.
AB - The pure rotational spectrum of perfluoropentanoic acid, CF 3CF2CF2CF2COOH, has been measured using a pulsed beam Fourier transform Flygare-Balle type microwave spectrometer in the frequency range of 4-7 GHz. A total of 34 transitions, including a-type and b-type transitions were observed and analyzed. The three rotational constants and two quartic centrifugal distortion constants were determined for the first time. The rotational constants are A = 1063.0518(5) MHz, B = 374.8849(1) MHz, and C = 359.2965(1) MHz. Theoretical predictions from ab initio calculations using MP2/6-311G++(2d, p) and MP2/cc-pVTZ were performed and the results are in reasonably good agreement with experimental values.
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U2 - 10.1016/j.cplett.2014.06.053
DO - 10.1016/j.cplett.2014.06.053
M3 - Article
AN - SCOPUS:84905167594
SN - 0009-2614
VL - 610-611
SP - 82
EP - 85
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -