The electronic properties of four
new organic compounds (I-IV) were studied theoretically for application as
hole-transporting materials in electroluminescent (EL) devices. We investigated
theoretically, the effect of increasing number of pyrrole rings between 4-azainole end moieties. The time dependent density functional theory (TD-DFT/ B3LYP/6-31G(d))
calculated energy gap (E-gap) of the studied compounds decreases in the order
of I>II>III>IV;
the significant reduction of E-gap of compound IV with
2.7 eV compared to 4.27 eV of compound II is due to the bridging effect of
C=C(CO2H)2 which remove the steric effect, caused by high dihedral angle
between two central pyrrole rings in the non-bridged II. Compound IV posses slow-lying lowest occupied molecular orbital(LUMO) energy levels and low lying highest occupied molecular orbital (HOMO) energy levels, may be promising
candidate for hole transporting and bright blue to red emitting layer in
organic light emitting device (OLED) fabrication.
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