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Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

FTIR and FTRaman spectroscopic investigation of 2-bromo-4-methylaniline using ab initio HF and DFT calculations.


PMID 20335064

Abstract

The FTIR and FTRaman spectra of 2-bromo-4-methyl aniline (2-B-4-MA) molecule have been recorded using Brucker IFS 66V spectrometer in the range of 4000-100 cm(-1). The molecular geometry and vibrational frequencies in the ground state are calculated using the Hartree-Fock (HF) and B3LYP with 6-31+G*(d, p), 6-311+G*(d, p) and 6-311++G* (d, p) basis sets. The computed values of frequencies are scaled using a suitable scale factor to yield good coherence with the observed values. The isotropic HF and DFT analysis showed good agreement with experimental observations. Comparison of the fundamental vibrational frequencies with calculated results by HF and B3LYP methods indicates that B3LYP/6-311++G* (d, p) is superior to HF/6-31+G* for molecular vibrational problems. The complete data of this title compound provide the information for future development of substituted aniline. The influences of bromine atom, methyl group and amine group on the geometry of benzene and its normal modes of vibrations have also been discussed.