dc.creator Fournier, Joseph A. en_US dc.creator Bohn, Robert K. en_US dc.creator Montgomery, John A., Jr. en_US dc.date.accessioned 2010-07-12T14:13:20Z dc.date.available 2010-07-12T14:13:20Z dc.date.issued 2010 en_US dc.identifier 2010-RH-10 en_US dc.identifier.uri http://hdl.handle.net/1811/46260 dc.description Author Institution: Dept. of Chemistry, Univ. of Connecticut, Storrs, CT 06269-3060; Dept. of Physics, Univ. of Connecticut, Storrs, CT 06269-3046 en_US dc.description.abstract The lowest energy conformer of perfluorohexane is helical and its microwave rotational spectrum has been observed and assigned. The molecular parameters were characterized by scaling computed models by the square root of the ratio of the observed second moments to those computed. The scaled structures exactly reproduce the observed second moments. From this scaling approach, the exterior C$_1$C$_2$C$_3$C$_4$ dihedral angle is $16.7^irc}$ and the interior C$_2$C$_3$C$_4$C$_5$ dihedral angle is $18.0^irc}$ away from trans. In addition, two conformers of 1H-heptafluoropropane have been observed and characterized by its microwave spectrum. The HCCC dihedral angle is analogous to the CCCC dihedral angle in butane and exhibits both trans and gauche conformations. The trans conformer shows no evidence of a helical twist. It appears that the steric and dipole interactions which cause a twist in longer perfluoroalkane oligomers are not sufficient in a three carbon chain. Computations at the PBE0/cc-pVTZ level are in excellent agreement with the experimental results for both compounds. en_US dc.language.iso en en_US dc.publisher Ohio State University en_US dc.title MICROWAVE SPECTROSCOPY AND STRUCTURES OF PERFLUOROHEXANE AND 1H-HEPTAFLUOROPROPANE en_US dc.type Article en_US dc.type Image en_US dc.type Presentation en_US
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