Synthesis, Crystal Structure, and Prediction of Hole Mobilities of 2,7‘-Ethylenebis(8-hydroxyquinoline)

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).