Screening the nonlinear optical properties of reference esters

• The β H R S results suppose that the ethyl benzoate and methyl salicylate they could be used for NLO applications. • Our calculations show that E g value close to that in literature. • A direct correlation has been obtained between the β H R S and β / / . • An inverse relationship was found between the energy gaps and the β H R S . In this investigation we report results on the linear and nonlinear optical properties such as the dipole moment, polarizability, total first hyperpolarizability β tot , electric field-induced second harmonic generation β // , hyper-Rayleigh scattering first hyperpolarizability β HRS , the depolarization ratio DR, and the mean second hyperpolarizability γ of eight esters using density functional theory at the B3LYP, CAM-B3LYP, PBE0, M06, and M06-2X functionals. Moderate total first hyperpolarizability β tot up to 269.09, 165.21, and 122.87 a.u. has been obtained for the methyl salicylate, ethyl benzoate and butyl acetate, respectively. The β tot values of the methyl salicylate are nearly six times higher than those reported for the urea. An inverse relationship was achieved between the second-order molecular hyperpolarizability β tot and the band gap E g and between the β HRS and β // . Strategies to improve the nonlinear optical activity of these esters are outlined. This quantum chemical exploration of some esters with moderate to high hyperpolarizabilities will provide more insights into exploring novel nonlinear optical materials and progressing in technologies that rely on manipulating and controlling light for various purposes, such as optical signal processing, photonic and photorefractive devices.