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FTIR, FT-Raman, SERS and Computational Studies of the Vibrational Spectra, Molecular Geometries and other Properties of 4-Fluoroaniline

Viswanathan K, Jeyavijayan S, Praseeda K and Gurushankar K

The FTIR (4000 cm-1-450 cm-1), FT-Raman and SERS (4000 cm-1-50 cm-1) spectra of 4-fluoroaniline (4FA) have been recorded. The DFT/B3LYP method is used to compute the vibrational frequencies. Tentative assignments of the observed and computed wavenumbers are provided. The observed and scaled wavenumber values show very good agreement. Optimized geometrical parameters and frontier molecular orbitals are carried out by DFT/B3LYP method combined with 6-31+G (d, p) and 6-311++G (d, p) basis sets. Further, the molecular electrostatic potential (MEP) and the first order hyperpolarizability are investigated using theoretical calculations. In addition, the Mulliken’s charges analysis and several thermodynamic properties were calculated.