Third-order nonlinear optical studies of two novel chalcone derivatives using Z-scan technique and DFT method

Abstract

The present study reports the theoretical and experimental investigations of nonlinear optical properties of two novel chalcone derivatives namely (2E)-1-(Anthracen-9-yl)-3-(4-methoxyphenyl) prop-2-en-1-one (methoxy-ANC) and (2E)-1-(Anthracen-9-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one (ethoxy-ANC). The theoretical calculations performed by density functional theory have been supported by the obtained experimental results. The FT-IR, FT-Raman and UV–visible absorption spectra were recorded and analysed. The optimized geometry, vibrational wavenumbers, HOMO-LUMO energy gap, Natural Bond Orbital (NBO) analysis, Natural Population Analysis (NPA) were computed by B3LYP level of theory with 6-311++G (d,p) basis set. The theoretical second-order hyperpolarizability were calculated using B3LYP and CAM-B3LYP hybrid functional. The third-order nonlinear optical properties, along with the optical limiting behaviour and laser damage threshold studies were carried out by Z-scan technique using Q-switched Nd: YAG laser with 5 ns pulses at 532 nm.