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Microwave spectroscopy and structures of two conformers of 1H-heptafluoropropane†‡
Joseph A. Fournier,Robert K. Bohn
Dalton Transactions Pub Date : 04/20/2010 00:00:00 , DOI:10.1039/C000524J
Abstract

Two conformations of 1,1,2,2,3,3,3-heptafluoropropane (1H-heptafluoropropane, HFP) have been observed and characterized by its microwave rotational spectrum. The HC1C2C3 dihedral angle is analogous to the CCCC dihedral angle in butane and exhibits both trans and gauche orientations. Rotational transitions of all three selection rules are observed for the gauche conformer, consistent with C1 symmetry. Only a- and b-type transitions are observed for the trans form, consistent with a 180° dihedral angle and overall Cs symmetry. Computed models at the PBE0/VTZ level are in excellent agreement with experimental results. The structures were characterized by scaling the principal coordinates of the computed models to exactly reproduce the observed second moments.

Graphical abstract: Microwave spectroscopy and structures of two conformers of 1H-heptafluoropropane
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