Crystal growth, experimental, and theoretical investigation of organic nlo material n, n dimethyl-4 nitro aniline

The adequate size of N,N Dimethyl 4 Nitroaniline single crystal have been grown by solution growth slow evaporation technique at room temperature by using methanol as a solvent. The Vibrational and electronic properties of the grown crystal was carried out by FTIR,FT-Raman and UV -Vis analysis respectively and also the Density Functional theory (DFT) method, using B3LYP (6-311++G(d,p)) which gives the useful information about vibrational assignments of the grown crystal. The Powder and single crystal XRD reveals that the crystalline structure of the grown material. Hyperpolarizibility and electric dipole moment values have been calculated theoretically by using Gaussian 09 Package. TGDTA study has been used to investigate the thermal stability of the grown crystal. By using the Kurtz and Perry method the second harmonic frequency conversion process was examined.