Computer Science
Scientific paper
Jun 2009
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2009mss..confeta08f&link_type=abstract
"International Symposium On Molecular Spectroscopy, 64th Meeting, Held 22-26 June, 2009 at Ohio State University. http://molspec
Computer Science
Microwave
Scientific paper
Unlike hydrocarbons, fluorocarbons are helical in their all-trans most stable conformations. A definitive experimental determination of the helical angle has not been accomplished because single crystal X-ray studies are not available due to the lack of suitable crystallization solvents, but a value of 17^° from exactly trans is generally accepted from X-ray fiber studies. Using a pulsed-jet Fourier Transform microwave spectrometer, we have observed and assigned the rotational spectra of the lowest energy all-anti C_2 symmetry form of perfluoro-n-pentane and all three of its ^{13}C isotopomers. A, B, and C values of the parent species are 990.6394(4) MHz, 314.00020(14) MHz, and 304.37034(14) MHz, respectively. A range of effective r_0 structures incorporating various model constraints are consistent with about 16^° torsion and a Kraitchman analysis of the parent and ^{13}C species gives 13.3^°. Ab initio calculations are consistent with the experimental results.
Bohn Robert K.
Fournier Joseph A.
Montgomery John A. Jr.
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