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Synthesis, Crystal Structure, and Prediction of Hole Mobilities of 2,7‘-Ethylenebis(8-hydroxyquinoline).
- Source :
-
Crystal Growth & Design . Jul2006, Vol. 6 Issue 7, p1697-1702. 6p. - Publication Year :
- 2006
-
Abstract
- A novel bis(8-hydroxyquinoline) compound based on formylquinolinol has been synthesized and characterized by X-ray single-crystal diffraction, IR, UV, 1H NMR, MS, and elemental analysis. It is reported that the formylation of 8-hydroxyquinoline gives substitution at the 7-position by X-ray structure analysis. In comparison with the spectrum for 8-hydroxyquinoline, the fluorescence spectrum of this novel bis(8-hydroxyquinoline) species shows a red shift. The optimized geometrical structures of the neutral and cationic states on 2,7‘-ethylenebis(8-hydroxyquinoline) were optimized at the DFT B3LYP/cc-pvdz level. The results are in good agreement with the reference and experimental values. The hole mobility of 2,7‘-ethylenebis(8-hydroxyquinoline) has been predicted by the reorganization energy and electron-transfer coupling matrix elements using quantum mechanics (QM), and the value is 1.612 cm2/(V s). [ABSTRACT FROM AUTHOR]
- Subjects :
- *QUANTUM theory
*PARTICLES (Nuclear physics)
*QUINOLINE
*CHEMICAL reactions
Subjects
Details
- Language :
- English
- ISSN :
- 15287483
- Volume :
- 6
- Issue :
- 7
- Database :
- Academic Search Index
- Journal :
- Crystal Growth & Design
- Publication Type :
- Academic Journal
- Accession number :
- 21630690
- Full Text :
- https://doi.org/10.1021/cg060197s