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• W2019057352 abstract "The Fourier transform Raman and Fourier transform infrared spectra 4-nitrobenzylchloride of (NBC) were recorded in the solid phase. The Fourier transform gas phase infrared spectrum of NBC was also recorded. The equilibrium geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities were calculated by HF/DFT (B3LYP and BLYP) and SVWN methods with the 6-31G(d,p) basis set. The scaled theoretical wave numbers by B3LYP showed very good agreement with the experimental ones. A detailed interpretation of the infrared and Raman spectra of NBC is reported on the basis of the calculated potential energy distribution. The theoretical spectrograms for the IR spectrum of the title molecule have been constructed." @default.
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• W2019057352 date "2008-05-01" @default.
• W2019057352 modified "2023-10-16" @default.
• W2019057352 title "Molecular structure and vibrational spectra of 4-nitrobenzylchloride byab initioHartree–Fock and density functional methods" @default.
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• W2019057352 doi "https://doi.org/10.1080/08927020802036013" @default.
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