Studies on nonlinear optical properties of a mixture of 4-nitroaniline-picric acid (2/1)

Abstract

The present work reports the growth of single crystals of a complex paranitroaniline with picric acid (C6H3N3O7.0.5C6H6N2O2) (PNAP) by solution growth (slow evaporation) method using ethanol as a solvent. Single crystal XRD, TGA/DTA studies were carried out. By density functional theory (DFT) the dipole moment and first order hyperpolarizability (β) values were evaluated using Gaussian 09 software package with the help of Becke3-Lee-Yang-Parr (B3LYP) functional supplemented with the standard basis set.