Electronic Solvation (UV-Vis) and NLO Properties of 2-Chloroanthraquinone: An Experimental and Computational Modeling Approach

Abstract

In this present effort, the optical properties of the titled compound have been examined experimentally as well as theoretically by UV-visible spectroscopy. The experimental UV-visible spectra have been recorded in ethanol, acetone, methanol, and DMSO while theoretically examined through time-dependent density functional theory (TD-DFT) computations. The electronic properties, for instance, maximum absorption wavelength (λmax), excitation energy (eV), HOMO/LUMO energies and oscillator strength (f) are measured via time-dependent density functional theory (TD-DFT) through B3LYP hybrid functional along with 6-311++G (d, p) basis-set in gaseous as well as in liquid phase. The non-linear optical (NLO) activity of titled compound like polarizability, electric dipole moment, and also first-order hyperpolarizability have been derived by DFT. All these quantum chemical computational work has been done by the Gaussian 09 W software program package. The findings suggest that the titled chloro substituted Anthraquinone dye can be an applicable aspirant used for photonic and optoelectronic applications.