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Journal of Spectroscopy
30217 Vol.27, 000(2013)
p.-
Electronic Structure, Nonlinear Optical Properties, and Vibrational Analysis of Gemifloxacin by Density Functional Theory
Shamoon Ahmad Siddiqui[1]; Tabish Rasheed[2]; Mohd Faisal[1]; Anoop Kumar Pandey[3]; and Sher Bahadar Khan[4];
[1]Centre for Advanced Materials and Nanoengineering, Najran University, P.O. Box 1988, Najran 11001, Saudi Arabia [2]Department of Applied Sciences, School of Engineering and Technology, Sharda University, Plot No. 32–34, Knowledge Park III, Greater Noida 201306, India [3]Department of Physics, University of Lucknow, Lucknow 226001, India [4]Center of Excellence for Advanced Materials Research and Chemistry Department, Faculty of Science, King Abdulaziz University, P.O. Box 80203, Jeddah 21589, Saudi Arabia
 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.
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