The vibrational force field of halogenated aromatic molecules

DFT calculations and experimental FT-IR, FT-Raman, NMR, UV–Vis spectral studies of 3-fluorophenylboronic acid

“…There is no disparity between the monomer and dimer structures of the molecule. Normally, the C-F stretching modes are very strong in IR spectrum and appear in the range of 1000-1300 cm À1 [48]. The substituted fluorine derivatives were assigned at 1250 cm À1 (IR spectrum) as C-F stretching mode by Narasimham et al [49] and observed in the region 1250-1350 cm À1 [50].…”

FT‐Raman, FT‐IR spectra and DFT calculations on monomeric and dimeric structures of 5‐fluoro‐ and 5‐chloro‐salicylic acid

“…Normally, the intensity of the C-F stretching vibrations is very strong in the IR spectra and these appear in the range 1000-1300 cm −1 as assigned earlier. [57,58] Infrared spectra of substituted fluorine derivatives have assigned the wavenumber 1250 cm −1 to C-F stretching mode of vibration which have been studied by Narasimham et al [59] The C-F stretching is observed in the region 1250-1350 cm −1 . [60,61] Based on the above literature value, we have assigned the strong bands at 1254 and 1222 cm −1 in the FT-IR spectrum due to the C-F stretching mode.…”

Quantum chemical determination of molecular geometries and interpretation of FTIR and Raman spectra for 2,3,4-and 2,3,6-tri-fluoro-benzonitriles

“…Assignment of the C-F stretching modes is very difficult as these modes are strongly coupled with the other in-plane modes. Normally, the intensity of the C-F stretching vibrations is good in the IR spectra and these appear in the range 1000-1300 cm À1 as assigned earlier [1,2]. In the present case the recorded IR spectra contain some band with strong intensities in the range 1000-1300 cm À1 but the bands in the range 1470-1520 cm À1 appear with strongest intensity.…”

“…Therefore, it is desirable to carry out vibrational spectroscopic investigations on such molecules. Vibrational spectra of several tri-and tetrafluoro-benzenes have been investigated by a number of workers in the past [1,2]. Similarly, vibrational spectra of benzonitrile and its mono-and di-substituted derivatives have been widely studied [3][4][5][6][7][8][9][10][11][12][13][14][15][16][17].…”