Deeper Insights on the Nonlinear Optical Properties of O -acylated Pyrazoles

In this computational study, first-principles calculations based on density functional theory are successfully employed to study the linear and nonlinear optical properties of four pyrazole analogues, which are scaffold molecules and influential families of N-heterocycles due to their proven applicability. We calculate and discuss their dipole moment, energy gap, polarizability, and first hyperpolarizability to elucidate the nonlinear optical activity of the four O -acylated pyrazoles in a detailed manner. The theoretical energy gap is estimated at around 2.4 to 2.8 eV. These pyrazoles exhibit efficient hyper-Rayleigh scattering hyperpolarizability, calculated to be 1839.25 and 1834.29 a.u. at the PBE0 and BVP86 functionals, respectively. This investigation shows the potential of these O -acylated pyrazoles as candidates for nonlinear optics applications. Graphical Abstract