The Crystal Structure of Acridinium Bis(7,7,8,8-Tetracyanoquinodimethanide), ARD<SUP>+</SUP>(TCNQ)<SUB>2</SUB><SUP>−</SUP> and Some Remarks on the Possibility of a Peierls Distortion of a Linear Chain of TCNQ

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概要

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• Crystals of acridinium-TCNQ(ARD(TCNQ)<SUB>2</SUB>) are triclinic, space group <I>P</I>\bar1 with <I>a</I>=3.841(2), <I>b</I>=13.018(6), <I>c</I>=18.370(12)Å, α=114.32(5), β=119.31(4), γ=90.57(7)° and <I>Z</I>=1. ARD and TCNQ, are separately stacked to form columns along the <I>a</I> axis. Each ARD column is surrounded by six TCNQ, columns. The orientation of ARD is disordered. Intermolecular distance between adjacent TCNQs is 3.246 Å and that between adjacent ARDs is 3.418 Å. The possibility of a Peierls distortion of TCNQ columns was discussed on the basis of the model of one-dimensional distorted lattice. Calculations of free energy show that alternation of intermolecular spacing disappears at Peierls transition temperature, <I>T</I><SUB>p</SUB> of about 200 K. For <I>T</I>><I>T</I><SUB>p</SUB>, the one-dimensional band is not split (metallic), while it is split below <I>T</I><SUB>p</SUB>(semiconductive). The specific heat curve shows a peak at about 180 K and the heat of transition is calculated to be about 130 cal/mol.

• 公益社団法人 日本化学会の論文

著者

• Kobayashi Hayao

  Department Of Chemistry Faculty Of Science Toho University

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