Vibrational spectra and normal coordinate analysis on an organic non-linear optical crystal-3-methoxy-4-hydroxy benzaldehyde

Abstract

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The crystal 3-methoxy-4-hydroxy benzaldehyde (vanillin) is a potential non-linear organic crystal. The FTIR and laser Raman spectroscopy have been used to make a qualitative analysis and structural confirmation on vanillin. The molecular structure of vanillin belongs to C_s point group symmetry. A normal coordinate analysis of vanillin has been carried out following Wilson’s F-G matrix method using the general quadratic valence force field. A set of orthonormalised symmetry coordinates satisfying the transformation properties is constructed. The validity of the vibrational assignments is supported evaluating the potential constants of the molecule of vanillin. Further, the potential energy distribution has also been evaluated to check, whether the chosen set of vibrational frequencies contribute to the maximum potential energy associated with the normal coordinate of the molecule.

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