Bulletin of the Chemical Society of Japan
Online ISSN : 1348-0634
Print ISSN : 0009-2673
Synthesis of New Electron Donor ClMe3-TTP: Structures and Properties of (ClMe3-TTP)3X (X = PF6 and AsF6)
Takashi ShirahataShuhei KohnoKeisuke FurutaYusuke OkaYohji Misaki
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Article ID: 20140413

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In this study, we synthesized 2-(4-Chloro-5-methyl-1,3-dithiol-2-ylidene)-5-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3,4,6-tetrathiapentalene (ClMe3-TTP). Results show that the cation radical salts of ClMe3-TTP with PF6 and AsF6 anions show high conductivities (101 S cm−1) at room temperature and semiconducting behavior with low activation energy (24–27 meV). A crystal structure analysis of the PF6 and AsF6 salts reveals a 3:1 donor–anion ratio of these salts. The ClMe3-TTP molecules form one-dimensional columns along the a axis, and tape-structures, connected by the side-by-side S⋯S interactions, also form along the a axis. The calculated intra-column and intra-tape overlap integrals are relatively large; however, the overlap integrals between the one-dimensional columns and the tapes are approximately 1/2–1/5 the value of the intra-column and intra-tape overlap integrals. The band calculations suggest that they have one-dimensional electronic structures, indicating that they would comprise a Mott insulator.

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