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- W3095627896 abstract "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." @default.
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- W3095627896 date "2020-10-25" @default.
- W3095627896 modified "2023-09-27" @default.
- W3095627896 title "Structural, Vibrational, Electronic and Optical Properties of 3-methoxy-2,4,5-trifluorobenzoic Acid Using DFT Calculations" @default.
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- W3095627896 doi "https://doi.org/10.13005/ojc/360505" @default.
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