Molecular Structures of Hydrogen Cyanide and Acetonitrile as Studied by Gas Electron Diffraction
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概要
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The structures of HCN and CH<SUB>3</SUB>CN have been determined by gas electron diffraction for a critical comparison between diffraction and spectroscopic data. For HCN, the <I>r</I><SUB>g</SUB>(C≡N), determined by gas electron diffraction, 1.158±0.003 Å, is consistent within the estimated limit of experimental error with that calculated from the spectroscopic <I>r</I><SUB>e</SUB> structure and the harmonic and anharmonic force constants by a perturbation procedure, 1.158<SUB>8</SUB> Å. For CH<SUB>3</SUB>CN, electron diffraction intensities have been analyzed jointly with the rotational constants for the normal and three deuterated species determined by microwave spectroscopy by Kessler <I>et al.</I> and Thomas <I>et al.</I> The isotopic difference in the average C–H distance, δ<I>r</I>=<I>r</I><SUB>av</SUB>(C–H)–<I>r</I><SUB>av</SUB>(C–D), has also been treated as one of the independent parameters. The analysis has led to the following structure: <I>r</I><SUB>g</SUB>(C≡N)=1.159±0.002 Å, <I>r</I><SUB>g</SUB>(C–C)=1.468±0.002Å, <I>r</I><SUB>g</SUB>(C–H)=1.107±0.004 Å, ∠C–C–H (<I>r</I><SUB>av</SUB>)=109.7±0.2° and δ<I>r</I>=0.001±0.002 Å.
- 公益社団法人 日本化学会の論文
著者
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Kuchitsu Kozo
Department Of Chemistry Faculty Of Science The University Of Tokyo
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Fukuyama Tsutomu
Department Of Chemistry Faculty Of Science The University Of Tokyo
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Karakida Ken-ichi
Department of Chemistry, Faculty of Science, The University of Tokyo
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