The structure of liquid formamide studied by means of X-ray diffraction and ab initio LCGO-MO-SCF calculations.
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概要
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The molecular and liquid structures of formamide have been studied by means of X-ray diffraction. Relative stabilities of aggregates of formamide molecules have been calculated by using the <I>ab initio</I> LCGO-MO-SCF procedure and minimal basis sets. The atomic distances within a formamide molecule and the intermolecular N···O distance between the hydrogen–bonded molecules are determined by the X-ray diffraction experiment as follows: C=O: 1.24(1) Å, C–N: 1.33(1) Å, N···O (intramolecular): 2.25(2) Å, and N···O (intermolecular): 3.05(5) Å. The intermolecular (<U>Remark: Graphics omitted.</U>) bond angle (<I>Θ</I>) is about 120°. It is concluded from the X-ray diffraction experiment that liquid formamide mainly consists of the chain-like hydrogen–bonded structure of formamide molecules by combining through –NH<SUB>2</SUB>···O=CH– interactions. The conclusion is supported by the <I>ab initio</I> calculations. Formation of ring-dimers in the liquid formamide has not been confirmed by the X-ray diffraction study, although a possibility of the formation of the ring-dimer structure as another constituent of liquid formamide is suggested from the <I>ab initio</I> calculations.
- 公益社団法人 日本化学会の論文
著者
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Funaki Atsushi
Department Of Food Science And Technology Faculty Of Agriculture Kyoto University
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Ohtaki Hitoshi
Department Of Chemistry Faculty Of Science And Engineering Ritsumeikan University
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Reibnegger Gilbert
Institute of Inorganic and Analytical Chemistry, The University of Innsbruck
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Rode Bernd
Institute of Inorganic and Analytical Chemistry, The University of Innsbruck
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