期刊
CHEMISTRY-A EUROPEAN JOURNAL
卷 20, 期 21, 页码 6309-6314出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201304997
关键词
density functional calculations; pi interactions; polymorphism; tetracenes; X-ray diffraction
资金
- PRESTO program by JST
- Green Photonics Project in NAIST
- MEXT
- program for promoting the enhancement of research universities
- [25288092]
- [25107519]
- [25620061]
- [23685030]
- Grants-in-Aid for Scientific Research [23685030, 25620061, 25107519, 25288092, 26288038, 26620167, 26107527] Funding Source: KAKEN
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 -stacking structure of 5A gave a large transfer integral of HOMOs (97meV), which value is beyond hexacene and rubrene, thus, quite beneficial to achieve the high hole mobility.
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