Spectroscopic, computational, electronic state and non-linear optical analysis on 1, 8-dihydroxyanthraquinone by density functional theory. (2022)

• Record Type: Journal Article
• Authors: Garg, Ankita; Yadav, B.S.
• Is Part Of: Materials today. Volume 67:Part 3(2022)
• Page Start: 462
• Page End: 470
• Publication Date: 2022
• Subjects: Anthraquinone dye -- UV–Vis spectra -- FT-Raman -- FT-IR -- NLO properties -- DFT; Materials science -- Congresses -- Periodicals; 620.1
• DOI: 10.1016/j.matpr.2022.06.343
• Languages: English
• ISSNs: 2214-7853

Abstract

Highlights: Spectral (UV-Vis, FT-IR, FT-Raman) studies of 1, 8 DHAQ were reported. DFT calculations are engaged to validate the NLO activity. FMOs analysis, MEP, and Fukui functions approve the reactive sites of the molecule. NBO and NPA estimate the bioactive behavior of the DHAQ molecule. A dye can used in pharmaceuticals, therapeutic, biological & optoelectronics. Abstract: 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 utilizes 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 software 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.