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• W2087746211 abstract "The vibrational spectra of 2-bromobenzoic acid (2BBA) have been experimentally recorded (FT-IR and FT-Raman) and compared with the harmonic vibrational frequencies calculated at HF and B3LYP level of theories using 6-311+G(d,p) basis set with appropriate scaling factors. The XRD geometrical parameters show satisfactory agreement with the theoretical prediction at Hartree–Fock and B3LYP levels. The scaled vibrational frequencies at B3LYP/6-311+G(d,p) seem to coincide with the experimentally observed values with acceptable deviations. The theoretical spectrograms (IR and Raman) have been constructed and compared with the experimental FT-IR and FT-Raman spectra." @default.
• W2087746211 created "2016-06-24" @default.
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• W2087746211 date "2009-12-01" @default.
• W2087746211 modified "2023-10-16" @default.
• W2087746211 title "FT-IR and FT-Raman vibrational assignment of 2-bromobenzoic acid with the help of ab initio and DFT calculations" @default.
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• W2087746211 doi "https://doi.org/10.1016/j.saa.2009.09.054" @default.
• W2087746211 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19864180" @default.
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