Microwave Spectroscopy of - Peroxide, CF_3OOCF_3

Physics

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Microwave (Rotational)

Scientific paper

The microwave spectrum of bis-(trifluoromethyl) peroxide, CF_3OOCF_3, was measured between 5 and 20 GHz frequency region. The spectrum of its 13C isotopologue was also recorded in natural abundance. All observed transitions were ambiguously assigned. The rotational and centrifugal distortion constants for the dominate CF_3OOCF_3 species are: A = 2806.6567(2) MHz, B = 795.3253(2) MHz, C = 790.3212(2) MHz, Δ_J = 68.0(3) Hz, ΔJK = 179(1) Hz, and δ_J = -0.44(9) Hz. The ab initio and the density functional theory level of calculations were performed to optimize the molecular geometry and to predict the spectroscopic constants. The theoretical predictions are in moderate agreement with the experimental measurements.

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