%0 Journal Article
%T Electronic Structure, Nonlinear Optical Properties, and Vibrational Analysis of Gemifloxacin by Density Functional Theory
%A Shamoon Ahmad Siddiqui
%A Tabish Rasheed
%A Mohd Faisal
%A Anoop Kumar Pandey
%A Sher Bahadar Khan
%J Spectroscopy: An International Journal
%D 2012
%I Hindawi Publishing Corporation
%R 10.1155/2012/614710
%X The non-linear optical properties of gemifloxacin (C18H20FN5O4) have been examined using density functional theory (DFT). The molecular HOMO, LUMO composition, their respective energy gaps, MESP contours/surfaces have also been drawn to explain the activity of gemifloxacin. The equilibrium geometries and harmonic frequencies of title molecule was determined and analyzed at DFT/B3LYP level employing the 6-31G(d,p) basis set. The skeleton of both the optimized molecules is non-planar. In general, a good agreement between experimental and calculated normal modes of vibrations has been observed.
%U http://www.hindawi.com/journals/spectroscopy/2012/614710/