Benzanthrone dyes
are organic luminophores with excellent optoelectronic
properties. This computational investigation is based on density functional
theory and aims to explore the photophysical behavior of some of the
reported aminobenzanthrones in addition to many unreported dyes containing
different electron-donating substituents. Significant changes in the
dipole moment and the overall structure of the dyes upon solvation
in ethanol have been observed. We find that intramolecular charge
transfer is more pronounced in the solvent medium, which facilitates
the emission to shift bathochromically. Intersystem crossing is predicted
to be absent, which makes relaxation of the molecule to ground state
more efficient by emitting in the visible region.
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