Theoretical and experimental study of new nonlinear optical material nicotinohydrazide

Pyridine-3-carbohydrazide (NIH) crystal is grown by slow evaporation solution growth technique and the single crystal X-ray diffraction experiment confirms cell parameters and space group. The FT-IR and FT-Raman studies are used to identify the functional groups in the compound Nicotinohydrazide. The thermal studies are conducted using thermogravimetric analysis and differential thermal analysis, the UV-Visible transmission spectrum of NIH is recorded within the range of 400-800nm. Besides, in order to know the optical properties of the material at molecular level, density functional theory (DFT) has been employed using B3LYP method at 6-311+G (d,p). The electric dipole moment and first-order hyperpolarizability are calculated and found to be high. The second-order NLO studies for NIH crystal are done and it is compared with KDP.