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• W2053014331 abstract "The conformational behavior and structural stability of 2-fluoro-6-nitrotoluene (FNT) were investigated by utilizing density functional theory (DFT) with the standard B3LYP/6-311 + G** method and basis set combinations. The vibrational wavenumbers of FNT were computed at DFT levels and complete vibrational assignments were made on the basis of normal coordinate calculations. Normal coordinate analysis (NCA) has been carried out to support the vibrational analysis. The results were compared with the experimental values. The observed Fourier transform infrared (FTIR) and Fourier transform (FT) Raman vibrational wavenumbers were analyzed and compared with the theoretically predicted vibrational spectra. The results of vibrational spectra of FNT were also compared with the vibrational spectra of some toluene derivatives. The assignments of bands to various normal modes of the molecules were also carried out. Copyright © 2008 John Wiley & Sons, Ltd." @default.
• W2053014331 created "2016-06-24" @default.
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• W2053014331 date "2009-04-01" @default.
• W2053014331 modified "2023-09-26" @default.
• W2053014331 title "Analysis of vibrational spectra of 2-fluoro-6-nitrotoluene based on density functional theory calculations" @default.
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• W2053014331 doi "https://doi.org/10.1002/jrs.2142" @default.
• W2053014331 hasPublicationYear "2009" @default.
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