Molecular structure and internal rotation of trimethylamine-boron trifluoride. A combination of electron diffraction and spectroscopic data.
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概要
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The molecular structure of trimethylamine-boron trifluoride (CH<SUB>3</SUB>)<SUB>3</SUB>N·BF<SUB>3</SUB> was determined from gas electron-diffraction data with vibrational and rotational spectroscopic data. The geometric parameters of the molecule were found to be very close to those inferred from the preliminary analysis of the diffraction data alone. The structural parameters and uncertainties were <I>r</I><SUB>g</SUB>(N–B)=1.674(4) Å, <I>r</I><SUB>g</SUB>(B–F)=1.374(2) Å, <I>r</I><SUB>g</SUB>(C–N)=1.485(2) Å, <I>r</I><SUB>g</SUB>(C–H)=1.100(3) Å, <I>r</I><SUB>g</SUB>(F…F)=2.288(2) Å, and <I>r</I><SUB>g</SUB>(C…C)=2.420(4) Å. The potential barrier about the N–B axis was estimated to be 4.3±0.3 kcal/mol in the gas phase; this value is much larger than that from NMR spectra.
- 公益社団法人 日本化学会の論文
著者
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Shibata Shuzo
Department Of Chemistry Faculty Of Science Shizuoka University
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Iijima Kinya
Department of Applied Chemistry, Faculty of Engineering, Yamanashi University
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