Theoretical Investigation of Structural, Spectroscopic (IR, 1H and 13C NMR), Static, and Frequency-Dependent Nonlinear Optical Properties of 4-[(1E)-3-(4-Methoxyphenyl)-3-Oxoprop-1-en-1-yl]Phenyl 4-Methylbenzene-1-Sulfonate

Abstract

The present study reports the theoretical investigations of nonlinear optical properties of chalcone derivative namely 4-[(1E)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]phenyl 4-methylbenzene-1-sulfonate (4MPMS). Density functional theory calculations on the geometry optimization, vibrational spectrum, H-1 and C-13 NMR chemical shifts, frontier molecular orbitals energies, and nonlinear optical properties are carried out by using B3LYP level in conjunction with 6-311++G(d,p) basis set. The static and frequency-dependent nonlinear optical properties (polarizability (alpha), anisotropy of polarizability (Delta alpha), first and second-order hyperpolarizabilities (beta and gamma)) are investigated by using B3LYP level. The static NLO parameters (beta(0;0,0) and gamma(0;0.0.0)) were calculated as 16.240 x 10(-30) and 213.77 x 10(-36 esu). The second harmonic generation (SHG) beta(-2w,w,w) and gamma(-2w,w,w,0) parameters for the title molecule are found to be 213.97 x 10(-30) esu and 485.90 x 10(-36) esu, respectively. So, the frequency-dependence of beta and gamma parameters is clear. The obtained results demonstrated that there is a frequency dependence on the nonlinear optical properties of 4MPMS, and the title molecule is a possible candidate for first and second-order nonlinear optical materials.