FTIR and Raman spectra, DFT and normal coordinate computations of 2,4,5- and 2,4,6-tri-fluoroanilines.
FTIR and Raman spectra of the 2,4,5- and 2,4,6-tri-fluoroaniline molecules have been reported. Density functional method has been employed to calculate the optimized geometrical parameters, atomic charges and vibrational frequencies. In addition, SQM force field method has also been employed to calculate potential energy distribution matrix. The observed and calculated IR and Raman spectra have been simulated. Each normal mode has been assigned using observed and calculated vibrational frequencies, IR and Raman intensities, depolarization ratios for the Raman lines, vector displacements and potential energy distributions. Optimized geometrical parameters, atomic charges and vibrational frequencies have been compared for the title molecules. The influences of presence of fluorine atoms to the geometries and normal modes of the aniline molecule have also been discussed.
Mukherjee
V
V
Department of Physics, Udai Pratap Autonomous College, Bhojubeer, Varanasi 221002, Uttar Pradesh, India.
Singh
N P
NP
Yadav
R A
RA
D000814:Aniline Compounds / Q000737:chemistry*; D000818:Animals; D002273:Carcinogens / Q000737:chemistry; D008958:Models, Molecular; D015394:Molecular Structure; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
D000814:Aniline Compounds; D002273:Carcinogens