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Electronic structure of the recently synthesized molecule in the ground and excited states of the N-methylacridone derivative is calculated by the PM3 self-consist field method with geometry optimization. Calculations show that the molecule is non-symmetric in the ground state and a strong asymmetric distortion is predicted for the excited triplet state. This explains a long vibrational progression in the emission spectra and the low external quantum efficiency of the fabricated organic light emitting diode based on this compound.
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