Journal of Chemical and Pharmaceutical Research (ISSN : 0975-7384)

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Original Articles: 2011 Vol: 3 Issue: 3

Quantum chemical vibrational study, molecular property and HOMO-LUMO energies of 3-bromoacetophenone for Pharmaceutical application


Quantum chemical calculations of energies, geometries and vibrational wave numbers of 3- bromoacetophenone were carried out by ab initio and DFT levels of theory with complete relaxation in the potential energy surface using 6-31G (d,p) basis set. The study is extended to calculate the HOMO- LUMO energy gap, ionization potential, electron affinity, global hardness ,chemical potential and global electrophilicity, polarizability, Mulliken charges and thermodynamic properties of 3-bromoacetophenone . The FTIR and FT Raman spectra of 3- bromoacetophenone have been recorded in the regions 4000 – 400 cm-1 and 3500 – 100 cm-1, respectively. A complete vibrational assignment aided by the theoretical harmonic frequency analysis has been proposed. The calculated HOMO and LUMO energies show the charge transfer occurs in the molecule. The harmonic vibrational frequencies calculated have been compared with experimental FTIR and FT Raman spectra. The observed and the calculated frequencies are found to be in good agreement. The experimental spectra also coincide satisfactorily with those of theoretically constructed simulated spectrograms

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