Nonlinear optical properties of natural hydroxyanthraquinones studied using density functional theory (DFT) technique

The present study reports the theoretical investigation of nonlinear optical (NLO) properties of natural hydroxyanthraquinones using the Density Functional Theory (DFT) method. The results show that all eleven compounds have appreciable NLO properties. The reported experimental results are supported by computational method. The optimized geometry, linear optical absorption, HOMO-LUMO energy gap, molecular electrostatic potential (MEP), and dipole moments were computed by employing the B3LYP/6-311++G(d,p) level of theory. The static and dynamic linear polarizability (& alpha;), first hyperpolarizability (& beta;), and second hyperpolarizability (& gamma;) components were calculated. At the working wavelength of the device, 1064 nm, the Nd:YAG laser's wavelength, and the doubling wavelength of 532 nm, which is also used to detect electric field induced second harmonic (EFISH), the nonlinear response of the molecules was evaluated.