Abstract

S. Jeyavijayan^1* and Palani Murugan²

DOI : http://dx.doi.org/10.13005/ojc/360505

The molecular vibrations of 3-methoxy-2,4,5-trifluorobenzoic acid (MFBA) were studied by recording the FTIR and FT-Raman spectra and the vibrational frequencies have been compared with the DFT-B3LYP calculations. The optimized structural characteristics of the molecule have been studied by both calculated and experimental data. NBO analyses and the LUMO-HOMO energy gap of the molecule shows the intramolecular charge transfer interaction. Further, the nonlinear optical properties of MFBA have been investigated from the calculated values of first hyperpolarizability and total dipolemoment. The electrostatic potential and Mulliken charges of MFBA have also been performed.

DFT calculations; FTIR; FT-Raman; NLO; 3-methoxy-2,4,5-trifluorobenzoic acid

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