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Growth, characterization and computational analysis on the NLO crystal 3-pyridinecarboxamide

N.Sakthivel, L.Arivuselvam, K.Suguna, K.Subramani, V.Aroulmoji, P.M.Anbarasan

The growth and characterization of a new nonlinear organic crystal, 3- pyridinecarboxamide (3PCA) is reported. The growth of single crystals of 3PCA was accomplished by the slow evaporation solution growth method. The X-ray diffraction analysis confirms the crystal structure. The Kurtz powder second harmonic generation (SHG) test showed potential for optical SHG. TheUVcut-off transmissionwas identified fromtheUV–Vis absorption spectra. The mechanical response of the crystal has been studied using Vickers microhardness technique. The elastic stiffness constant (C11) were calculated for different loads usingWoosterÂÂÂ’s empirical formula. The gap between highest occupied molecular orbital and the lowest unoccupied molecular orbital is calculated, which is useful for estimating the efficiency of second harmonic generation.