The Microwave Spectrum of 3,3,3-Trifluoropropene
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The microwave spectra of normal, 2–<SUP>13</SUP>C, and three monodeuterated isotopic species of 3,3,3-trifluoropropene have been studied. The combined structure of <I>r</I><SUB>o</SUB> and <I>r</I><SUB>s</SUB> was obtained from the rotational constants observed. It has been necessary to take account of a tilt angle of the symmetry axis of the trifluoromethyl group. The following structural parameters have been determined: <I>r</I>(C–C)=1.489±0.002Å, <I>r</I>(C=C)=1.312±0.010Å, <I>r</I>(C–H<SUB>1</SUB>)=1.085±0.011 Å, <I>r</I>(C–H<SUB>2</SUB>)=1.092±0.009 Å, <I>r</I>(C–H<SUB>3</SUB>)=1.109±0.003 Å, ∠F–C–F=106.8±0.3°, ∠C–C=C=124.8±0.4°, ∠C=C–H<SUB>1</SUB>=120.6±1.0°, ∠C=C–H<SUB>2</SUB>=122.8±1.0°, ∠C=C–H<SUB>3</SUB>=121.2±1.0°, and θ<I><SUB>t</SUB></I>=1.0±0.8° on the assumption that <I>r</I>(C–F)=1.345±0.003Å, where θ<I><SUB>t</SUB></I> denotes the tilt angle of the CF<SUB>3</SUB> top axis relative to the C–C bond away from the double bond of the vinyl group. The components of the electric dipole moment have been determined to be μ<SUB>a</SUB>=2.331±0.014 D and μ<SUB>b</SUB>=0.698±0.025 D; these values give a total dipole moment of 2.433±0.020 D at an angle of 7±1° with the symmetry axis of the trifluoromethyl group. The relative intensity between the rotational transitions in the ground state and in the first torsionally-excited state has been measured. The torsional frequency has been determined to be 88±25cm<SUP>−1</SUP>.
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