Synthesis and Solid‐State Structures of a Tetrathiafulvalene‐Conjugated Bistetracene |
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Authors: | Masataka Yamashita Dr. Daiki Kuzuhara Prof. Dr. Naoki Aratani Prof. Dr. Hiroko Yamada |
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Affiliation: | 1. Graduate School of Materials Science, Nara Institute of Science and Technology (NAIST), 8916‐5 Takayama‐cho, Ikoma, Nara 630‐0192 (Japan), Fax: (+81)?743‐72‐6042;2. CREST (Japan) Science and Technology (JST), Chiyoda‐ku, 102‐0075 (Japan) |
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Abstract: | A tetrathiafulvalene (TTF)‐conjugated bistetracene was synthesized and characterized in the molecular electronic structures based on the spectroscopic measurements and the single‐crystal X‐ray diffraction analysis. UV/Vis absorption and electrochemical measurements of 5 revealed the considerable electronic communication between two tetracenedithiole units by through‐bond and/or through‐space interactions. The difference in the crystal‐packing structures of 5 , showing polymorphism, results in a variety of intermolecular electronic‐coupling pattern. Of these, the π‐stacking structure of 5 A gave a large transfer integral of HOMOs (97 meV), which value is beyond hexacene and rubrene, thus, quite beneficial to achieve the high hole mobility. |
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Keywords: | density functional calculations pi interactions polymorphism tetracenes X‐ray diffraction |
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