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

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Original Articles: 2013 Vol: 5 Issue: 5

A theoretical study on absorption spectra of ofloxacin


Density functional theory (DFT) and Time dependent density functional theory (TDDFT) calculations have been carried out to study the electronic structure and the UV absorption spectra of ofloxacin. The UV spectra have been investigated with inclusion of solvent effect using the polarizable continuum model (PCM). The B3LYP functional with 6-31G(d,p) basis sets have been used for geometry optimization and also to compute absorption energies. The vertical absorption energies both in gas phase and in ethanol were computed. The absorption maximum both in gas phase and in polar solvent is discussed in terms of electrostatic interaction energy, oscillator strength and dipole moment.