Vibrational spectra of the organic nonlinear optical crystallized dimethyl amino pyridinium 4-nitrophenolate 4-nitrophenol have been recorded and analyzed. The spectral interpretation has been done based on the density functional theory using the standard B3LYP/LANL2DZ basis set. Total energy distribution is calculated using the scaled quantum mechanic program. Natural bond orbital analysis is also used to explain the inter and intra molecular hydrogen bonding. The relative second harmonic efficiency of the compound is found to be 15 times greater than that of KDP. The effect of intermolecular hydrogen bonding between the phenolate ion of 4-nitrophenol with N-atom of pyridine ring is sufficiently more, enhancing the β value which is the required property of a system to be NLO active.
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