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Spectroscopy: An International Journal
Volume 27, Article ID 614710, 22 pages
http://dx.doi.org/10.1155/2012/614710

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

1Centre for Advanced Materials and Nanoengineering, Najran University, P.O. Box 1988, Najran 11001, Saudi Arabia
2Department of Applied Sciences, School of Engineering and Technology, Sharda University, Plot No. 32–34, Knowledge Park III, Greater Noida 201306, India
3Department of Physics, University of Lucknow, Lucknow 226001, India
4Center of Excellence for Advanced Materials Research and Chemistry Department, Faculty of Science, King Abdulaziz University, P.O. Box 80203, Jeddah 21589, Saudi Arabia

Copyright © 2012 Shamoon Ahmad Siddiqui et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

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.