Theoretical investigation of electrostatic potential and non linear optical properties of m–nitroacetanilide

Abstract

In this paper, we report the electrostatic potential and nonlinear optical properties of meta-nitroacetanilide. Molecular properties were calculated by Hatree Fock (HF) and density functional theory (DFT) methods with the 6-31+ G (d) basis set. The molecular electrostatic potential map indicates that the negative potential sites are on oxygen atoms as well as the positive potential sites are around the hydrogen atoms. The second-order nonlinear optical properties based on the first static hyperpolarizability (β) have been investigated. The calculated results show that the title molecule might have nonlinear optical behavior. The thermodynamic functions (entropy, heat capacity and enthalpy) were obtained from spectroscopic data by statistical methods for the range of temperature 100–1000 K.