Bulletin of the Chemical Society of Japan
Online ISSN : 1348-0634
Print ISSN : 0009-2673
ISSN-L : 0009-2673
X-Ray Analysis of the Domain Structure of the 1:1 Complex of Carbazole–TCNQ
Hayao Kobayashi
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1973 Volume 46 Issue 9 Pages 2675-2683

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Abstract

The crystal structure of the 1:1 complex of carbazole–TCNQ was investigated by X-ray diffraction. Analysis of sharp spots and diffuse streaks in the diffraction patterns revealed that the crystal is composed of an ordered domain and a disordered one. The ordered domain is made up from two types of ordered molecular arrangements, whereas the disordered one consists of a one-dimensionally disordered structure. The structures of the two ordered domains are closely related with each other. They both contain mixed stack columns of alternating carbazole and TCNQ usually observed in charge transfer (CT) complexes. The existence of various types of domain structures as shown by diffraction patterns of many crystals grown from acetone, acetonitrile and tetrahydrofuran solutions can be interpreted in terms of the combinations of ordered and disordered domains. No CT band appears in the visible absorption spectra of the acetone solution of carbazole–TCNQ, whereas the spectra of the powdered crystals show a CT band at about 18000 cm−1. The calculation of SCF-MO-CI of the system of the carbazole–TCNQ, pair indicates a weak CT interaction.

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