Electronic Structure, Nonlinear Optical Properties, and Vibrational Analysis of Gemifloxacin by Density Functional Theory

Abstract EN

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.