On the combined experimental and theoretical investigations on 3-nitrophenylamine for nonlinear optical applications

Single crystal of 3-Nitrophenylamine (3-NPA) was grown using methanol as solvent by slow evaporation technique. The cell parameters and crystal structure was elucidated by single crystal X-ray diffraction analysis. The laser damage threshold of the title compound was measured using Nd:YAG laser. The second harmonic generation (SHG) nonlinearity was measured using Kurtz-Perry powder technique. The optimized geometry, dipole moment, polarizability and first order hyperpolarizability were obtained by density functional theory (DFT) using 6-31++G (d, p) basis set.