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Molecular structure, vibrational spectroscopic studies and HOMO-LUMO analysis of 2-bromo-4,6-dinitroaniline

Author:V. Balachandran

Abstract:
The molecular vibrations of 2-bromo-4,6-dinitroaniline (BDNA) were investigated in solid phase, at room temperature by FT-IR and FT-Raman spectroscopy. The molecular geometry and vibrational frequencies of BDNA in the ground state were calculated by using the Hartree-Fock (HF) and density functional theory (DFT) methods (B3LYP) with 6-311++G** as basis set. Comparison of the observed fundamental vibrational frequencies of BDNA with calculated results by HF and density functional methods indicates that B3LYP is superior to HF method for molecular vibrational problems. The Mulliken atomic charges have also been computed at HF/6-311++G** and B3LYP/6-311++G** level. Finally the calculated HOMO and LUMO energies show that charge transfer occur in the molecule.