Molecular Structural and Vibrational Spectroscopic Assignments of 5-(4- Methoxyphenyl)-3-(1-methylindol-3-yl)- isoxazole using DFT Theory Calculations

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In an effort to evaluate and design fast, accurate density functional theory (DFT) methods for 5-(4-methoxyphenyl)-3-(1-methylindol- 3yl)isoxazole compound was done using Gaussion’ 09 program package using B3LYP method with the 6-31G basis set, which has been successfully applied in order to derive the optimized geometry, bonding features, harmonic vibrational wave numbers, NBO analysis and Mulliken population analysis on atomic charges in the ground state. Optimized geometries of the molecule have been described and collate with the experimental values. The experimental atomic charges demonstrates adequate concurrence with the theoretical prediction from DFT. The theoretical spectra values have been interpreted and compared with the FT-IR spectra. The calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy gaps also confirm that charge transfer takes place within the molecule.