Open AccessFinding New Precursors for Light Harvesting Materials: A Computational Study of the Fluorescence Potential of Benzanthrone Dyes
Author(s) -
Yasir Altaf,
Sana Ullah,
Farhan Ahmed Khan,
Aneela Maalik,
Syeda Laila Rubab,
Muhammad Alı Hashmı
Publication year - 2021
Publication title -
acs omega
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.779
H-Index - 40
ISSN - 2470-1343
DOI - 10.1021/acsomega.1c05849
Subject(s) - intramolecular force , intersystem crossing , fluorescence , photochemistry , density functional theory , chemistry , solvation , molecule , dipole , relaxation (psychology) , chemical physics , computational chemistry , excited state , organic chemistry , atomic physics , singlet state , physics , quantum mechanics , psychology , social psychology
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.