The structure of liquid N-methylformamide by means of X-ray diffraction and ab initio LCGO-MO-SCF calculations.
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概要
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The liquid structure of <I>N</I>-methylformamide (NMF) has been investigated by the X-ray diffraction method and the ab initio MO-SCF method. The structure parameters within a molecule were obtained as follows: C=O : 122(1) pm, C(methyl)–N : 145(2) pm, C(carbonyl)–N : 134(2) pm, N···O : 222(4) pm, C(methyl)···O : 278(6) pm. The intermolecular hydrogen–bonded N···O distance was estimated to be 298(11) pm. A linear and flexible chain structure was proposed for the liquid structure of NMF on the basis of scattered intensity data by the X-ray diffraction method and of interaction energies and geometries of hydrogen-bonded NMF molecules calculated by the ab initio MO calculations.
- 公益社団法人 日本化学会の論文
著者
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Ohtaki Hitoshi
Department Of Chemistry Faculty Of Science And Engineering Ritsumeikan University
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ITOH Sumiko
Department of Electronics and Information Science The Nishi-Tokyo University
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Ohtaki Hitoshi
Department of Electronic Chemistry, Tokyo Institute of Technology at Nagatsuta
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Rode Bernd
Institute of Inorganic and Analytical Chemistry, The University of Innsbruck
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Itoh Sumiko
Department of Electronic Chemistry, Tokyo Institute of Technology at Nagatsuta
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