Molecular Structure of Diacetylene as Studied by Gas Electron Diffraction
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概要
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The molecular structure of diacetylene has been studied by gas electron diffraction. Thermal-average bond distances are determined to be: <I>r<SUB>g</SUB></I>(C–C)=1.383<SUB>7</SUB>±0.001<SUB>9</SUB> Å, <I>r<SUB>g</SUB></I>(C≡C)=1.217<SUB>6</SUB>±0.001<SUB>4</SUB> Å, and <I>r<SUB>g</SUB></I>(C–H)=1.093<SUB>5</SUB>±0.010 Å. The C–C single bond is about 0.007 Å shorter than that in cyanogen, while the C≡C triple bond is about 0.005 Å longer than that in acetylene. The observed mean amplitudes are slightly larger than the parallel amplitudes based on harmonic calculations. A suggestion has been made to account for the discrepancies by the use of empirical constants representing the interaction between bending and bond-stretching vibrations, which makes the bond distances slightly longer, on the average, in a momentary bent structure than in a linear structure. This interaction also seems to account for a slight difference between the rotational constant <I>B</I><SUB>0</SUB> estimated from the above <I>r<SUB>g</SUB></I> distances and those derived from spectroscopic experiments.
- 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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MORINO Yonezo
Department of Chemistry, Faculty of Science, The University of Tokyo
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Morino Yonezo
Department Of Chemistry Faculty Of Science The University Of Tokyo
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Tanimoto Mitsutoshi
Department Of Chemistry Faculty Of Science Shizuoka University
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