Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5415887 | Journal of Molecular Spectroscopy | 2007 | 10 Pages |
Abstract
The microwave spectra of the gauche conformer of perfluoro-n-butane, n-C4F10, of perfluoro-iso-butane, (CF3)3CF, and of tris(trifluoromethyl)methane, (CF3)3CH, have been observed and assigned. The rotational and centrifugal distortion constants for gauche n-C4F10 are: A = 1058.11750(7) MHz, B = 617.6832(1) MHz, C = 552.18794(1) MHz, ÎJ = 0.0257(5) kHz, δJ = 0.0052(3) kHz. A C-C-C-C dihedral angle, Ï, of â¼55° has been determined. These values agree well with those obtained from a coupled cluster (CCSD/cc-PVTZ) calculation. The rotational and centrifugal distortion constants for iso-C4F10 and iso-C4HF9 are: Bo = 816.4519(4) MHz, DJ = 0.023(2) kHz, and Bo = 903.6985(25) MHz, DJ = 0.043(4) kHz, respectively. The dipole moment of iso-C4F10 and iso-C4HF9 have been measured and found to be 0.0338(8) and 1.69(9) D, respectively.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Michaeleen R. Munrow, Ranga Subramanian, Andrea J. Minei, Dean Antic, Matthew K. MacLeod, Josef Michl, Raul Crespo, Mari Carmen Piqueras, Mitsuaki Izuha, Tomohiro Ito, Yoshio Tatamitani, Kenji Yamanou, Teruhiko Ogata, Stewart E. Novick,