ABSTRACT. Solid phase FTIR and FT-Raman spectra of 1, 8-dimethylnaphthalene have been recorded in the region 3700-50 cm-1. The spectra were interpreted with aid of normal coordinate analysis based on DFT using standard B3LYP/6-31G basis sets. After scaling there is good agreement between observed and calculated frequencies. Comparison of the simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes.

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The N-(4-Cholorobenzoyl)Fenamic acid crystal have been grown, the structural and the lattice parameters are found through XRD analysis. The chemical bonding and their nature analysis was performed from the FTIR and FT-Raman spectra’s. The molecular structure optimized through DFT (Density Functional Theory) computations and correlated through experimental one. From the optimized geometry from the computations provide to the structural, frequencies and other parameters are match with experiments. From hyper-conjugative interactions, charge delocalization used to study the stabile nature of molecules through NBO analysis. The thermodynamic properties are linearly deepened with temperature. And susceptibility of the crystal can be performed is found to decrease at different temperatures is calculated. The spectral analysis agreed well with experiments.