The crystal structure, linear and nonlinear optical properties of 3-Aminonitrobenzene for photonic application — A combined experimental and theoretical investigation

Optically transparent good quality single crystal of 3-Aminonitrobenzene (3-ANB) was grown by slow evaporation technique using methanol as solvent. The grown crystal was subjected to single crystal X-ray diffraction analysis in order to reveal its cell parameters, crystal structure and space group. Powder X-ray diffraction analysis was carried out in order to verify the crystalline nature. UV-Vis study was carried out to measure the optical transparency of the title material and also optical band gap was determined from the transmittance window. The existence of second harmonic generation (SHG) in the title material was confirmed by Kurtz–Perry powder technique. In order to throw light on the crystal structure, linear and nonlinear optical properties at molecular level, Density Functional Theory (DFT) was employed using B3LYP/6[Formula: see text]G (d, p) level of basis set. The DFT study illustrates the HOMO–LUMO energy gap analysis and the existence of SHG behavior of 3-ANB at molecular level.