Synthesis, crystal structure, and prediction of hole mobilities of 2,7 '-ethylenebis(8-hydroxyquinoline)

摘要

A novel bis(8-hydroxyquinoline) compound based on formylquinolinol has been synthesized and characterized by X-ray single-crystal diffraction, IR, UV, H-1 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 cm(2)/(V s).