Georgia Journal of Science

Article Title

The Rotational Spectrum and Molecular Structure of bis-(trifluoromethyl) peroxide, CF3OOCF3 **


The pure rotational spectra of bis-(trifluoromethyl) peroxide, CF3OOCF3, were measured between 5 GHz and 20 GHz. In addition, 25 spectral lines of 13C isotopologue were observed in natural abundance. All transitions were assigned and fit by Watson’s A-reduction Hamiltonian using Pickett’s program package, SPCAT/SPFIT. The rotational and the centrifugal distortion constants fitted from main isotopologue (152 transitions) are: A0 = 2806.6567(2) MHz, B0 = 795.3253(2) MHz, C0 = 790.3212(2) MHz, ΔJ = 68.0(3) Hz, ΔJK = 179(1) Hz, and δJ = -0.44(9) Hz. For the 13C isotopologue, spectroscopic constants were fitted to: A0 = 2806.8188(8) MHz, B0 = 792.0957(53) MHz, C0 = 787.1292(50) MHz, ΔJ = 69.8(55) Hz, and ΔJK = 194(25) Hz with the observed 29 transitions. However, those data are still not enough to fully determine the molecular structure. The ab initio and the density functional theory (DFT) calculations were performed to scan the potential energy surface (PES) and optimize the molecular geometry. With a few fixed structural parameters from calculations, a theoretical-experimental combined structure of CF3OOCF3 was determined in present work.

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