6533b871fe1ef96bd12d17ec

RESEARCH PRODUCT

Rotational spectra of gauche perfluoro-n-butane, C4F10; perfluoro-iso-butane, (CF3)3CF; and tris(trifluoromethyl)methane, (CF3)3CH

Tomohiro ItoM.c. PiquerasRanga SubramanianMichaeleen R. MunrowMatthew K. MacleodStewart E. NovickMitsuaki IzuhaAndrea J. MineiR. CrespoKenji YamanouDean AnticJosef MichlTeruhiko OgataYoshio Tatamitani

subject

TrifluoromethylMaterials scienceAnalytical chemistryButaneDihedral angleAtomic and Molecular Physics and OpticsSpectral linechemistry.chemical_compoundDipoleCoupled clusterchemistryRotational spectroscopyPhysical and Theoretical ChemistryConformational isomerismSpectroscopy

description

Abstract The microwave spectra of the gauche conformer of perfluoro- n -butane, n -C 4 F 10 , of perfluoro- iso -butane, (CF 3 ) 3 CF, and of tris(trifluoromethyl)methane, (CF 3 ) 3 CH, have been observed and assigned. The rotational and centrifugal distortion constants for gauche n -C 4 F 10 are: A  = 1058.11750(7) MHz, B  = 617.6832(1) MHz, C  = 552.18794(1) MHz, Δ J  = 0.0257(5) kHz, δ J  = 0.0052(3) kHz. A C–C–C–C dihedral angle, ω , of ∼55° 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 -C 4 F 10 and iso -C 4 HF 9 are: B o  = 816.4519(4) MHz, D J  = 0.023(2) kHz, and B o  = 903.6985(25) MHz, D J  = 0.043(4) kHz, respectively. The dipole moment of iso -C 4 F 10 and iso -C 4 HF 9 have been measured and found to be 0.0338(8) and 1.69(9) D, respectively.

yearjournalcountryeditionlanguage
2007-04-01Journal of Molecular Spectroscopy
https://doi.org/10.1016/j.jms.2007.02.021