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Scaled Quantum Chemical Studies Of The Structure, Vibrational Spectra And First-Order Hyperpolarizability Of 4-Chloro-2-Fluroaniline

Author:

Raja, G., Saravanan, K., Sivakumar, S., Rajasaravanan, M.E., and Balamurugan, K.

Subject Area:

Physical Sciences and Engineering

Abstract:

FT-IR and FT-Raman spectra of 4-Chloro-2-Fluroaniline (4C2FA) have been recorded. The spectra were interpreted with the aid of normal coordinate analysis following full structure optimizations and force field calculations based on density functional theory (DFT) using standard B3LYP/6-311+G** method. Normal coordinate calculations were performed with the DFT force field corrected by a recommended set of scaling factors yielding fairly good agreement between observed and calculated frequencies. The effects of the chloro, fluro and nitro substituents on vibrational frequencies have been investigated. Further, density functional theory (DFT) combined with quantum chemical calculations to determine the first-order hyperpolarizability

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