Abstract

G. Raja^1* and K. Saravanan²

DOI : http://dx.doi.org/10.13005/ojc/290234

The FT-IR and Raman spectra of 4-Chloro-2-Fluroaniline (4C2FA) were measured. The fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT) and standard B3LYP/6-311+G** basis set combination. The vibrational spectra were interpreted, with the aid of normal coordinate analysis based on a scaled quantum mechanical (SQM) force field. The infrared and Raman spectra were also predicted from the calculated intensities. Comparison of simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes. Unambiguous vibrational assignment of all the fundamentals was made using the total energy distribution (TED).

Normal coordinate analysis; FT-IR and FT-Raman spectra; Density functional theory

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