Crystal growth, experimental and theoretical investigations of organic NLO material 4-nitrophthalimide

The adequate size of 4Nitrophthalimide (4-NPT) single crystals has been grown by solution growth slow evaporation technique at room temperature in methanol. The Vibrational and electronic properties of the crystal were analysed by analysing the FTIR,FT-Raman, UV -Vis spectrum. The Powder and single crystal XRD reveals that the crystalline structure of the grown material. Hyperpolarizability and electric dipole moment values have been calculated theoretically by using Gaussian 09 Package. TG/DTA study has been used to investigate the thermal stability of the grown crystal. By using the Kurtz and Perry method, second harmonic frequency conversion process of the crystal was examined. The band gap energy of the molecule can be examined from the HOMO - LUMO energy.