Crystal structure of mixed-valence compound 1',1'"-dipropylbiferrocenium triiodide with averaged-valence type irons at 298 K and with trapped-valence type irons at 110 K and thermal electron transfer process of mono-oxidized binuclear ferrocene derivative

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概要

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• The crystal structure of 1′,1'″-dipropylbiferrocenium (PrFcFcPr)<SUP>+</SUP>I<SUB>3</SUB><SUP>−</SUP>, which shows averaged-valence irons at 298 K and trapped-valence irons at 110 K, was determined by X-ray diffraction. The crystal at 298 K is triclinic, space group P\bar1, <I>a</I>=8.5148(8), <I>b</I>=8.5482(5), and <I>c</I>=10.9032(13) Å, α=89.546(9), β=115.582(9), and γ=108.488(7)°, <I>U</I>=671.10(9) Å<SUP>3</SUP>, and <I>Z</I>=1. The crystal at 110 K is triclinic, space group P1, <I>a</I>=8.431(2), <I>b</I>=8.478(2), and <I>c</I>=10.816(3) Å, α=88.58(3), β=117.39(2), and γ=108.65(2)°, <I>U</I>=643.4(3) Å<SUP>3</SUP>, and <I>Z</I>=1. Structures were refined to <I>R</I>=0.042 at 298 K and <I>R</I>=0.050 at 110 K. At 298 K cation (PrFcFcPr)<SUP>+</SUP> sits on the symmetry center and the two Fc units are crystallographically equivalent, whereas at 110 K the symmetry center is lost and ferrocene-like and ferrocenium-like Fc units are distinguished. A three-dimensional hydrogen-bond network is clearly found between the cation and iodine atoms at 110 K, in contrast to the result at 298 K. Infrared spectra of 1′,1'″-diethyl- and 1′,1'″-dipropylbiferrocenium<SUP>+</SUP>I<SUB>3</SUB><SUP>−</SUP> and μ-(as-indacenyl)-bis(cyclopentadienyliron)<SUP>+</SUP>I<SUB>3</SUB><SUP>−</SUP>0.5I<SUB>2</SUB> salts measured at 294 and 78 K indicate that a remarkable change in peak intensity is observed at 680 and 1525 cm<SUP>−1</SUP> in the dialkyl salts, whereas no change is found in the remainder.

• 公益社団法人 日本化学会の論文

著者

• Iijima Sei-ichiro

  Department of Chemistry, Faculty of Science, Tokyo Metropolitan University

• Konno Michiko

  The Institute for Solid State Physics, The University of Tokyo

• Hyodo Shi-aki

  Department of Chemistry, Faculty of Science, Tokyo Metropolitan University

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• Crystal structure of mixed-valence compound 1',1'"-dipropylbiferrocenium triiodide with averaged-valence type irons at 298 K and with trapped-valence type irons at 110 K and thermal electron transfer process of mono-oxidized binuclear ferrocene derivative

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