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• W1972444466 abstract "The non-linear optical properties of gemifloxacin (C 18 H 20 FN 5 O 4 ) 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." @default.
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• W1972444466 date "2012-01-01" @default.
• W1972444466 modified "2023-10-16" @default.
• W1972444466 title "Electronic Structure, Nonlinear Optical Properties, and Vibrational Analysis of Gemifloxacin by Density Functional Theory" @default.
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• W1972444466 doi "https://doi.org/10.1155/2012/614710" @default.
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