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• W1965521836 abstract "The FT-IR and FT-Raman spectra of 3,4-dimethylbenzaldehyde (3,4-DMB) has been recorded in the region 4000–400 and 3500–100 cm−1, respectively. The optimized geometry, frequency and intensity of the vibrational bands of 3,4-DMB were obtained by the ab initio and DFT levels of theory with complete relaxation in the potential energy surface using 6-311G(d,p) basis set. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FT-IR and FT-Raman spectra. The observed and the calculated frequencies are found to be in good agreement. The experimental spectra also coincide satisfactorily with those of theoretically constructed bar type spectrograms." @default.
• W1965521836 created "2016-06-24" @default.
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• W1965521836 date "2007-11-01" @default.
• W1965521836 modified "2023-10-16" @default.
• W1965521836 title "Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 3,4-dimethylbenzaldehyde" @default.
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• W1965521836 doi "https://doi.org/10.1016/j.saa.2006.12.046" @default.
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