Spectroscopic, computational, electronic state and non-linear optical analysis on 1, 8-dihydroxyanthraquinone by density functional theory

The titled compound studied spectroscopically by UV-visible, FT-IR, FT-Raman in addition to quantum chemically through a density functional approach. B3LYP hybrid function/6-311++G (d, p) basis-set uti-lizes to optimize structure as well as determine normal modes of vibrations. Time-dependent density functional theory together with PCM solvent model applied for various electronic properties (in gas -phase, methanol, acetone, ethanol, DMSO), correlated with experimental UV-Vis spectra. HOMO-LUMO energy outcomes highlight charge transfer that happened inside the molecule. The Fukui functions, molecular electrostatic potential surface, mulliken atomic charge distribution, and NBO analysis confirm reactive and bioactive nature. All non-linear optical action of 1,8 DHAQ was measured through a similar basis set. All quantum chemical computational efforts have completed via Gaussian 09W application soft-ware with Gauss-View 6.0.6. The outcomes recommend that hydroxy-substituted Anthraquinone dye can be a good candidate for an optoelectronics, photonics, and pharmaceuticals industries. Copyright (c) 2022 Elsevier Ltd. All rights reserved. Selection and peer-review under responsibility of the scientific committee of the 2nd International Con-ference on Advances in Smart Materials & Emerging Technologies.