Journal
SPECTROSCOPY-AN INTERNATIONAL JOURNAL
Volume 27, Issue 3, Pages 185-206Publisher
HINDAWI PUBLISHING CORPORATION
DOI: 10.1155/2012/614710
Keywords
Nonlinear optical properties; polarizability; first static hyperpolarizability; MESP; vibrational spectra
Categories
Funding
- Najran University, Najran, Kingdom of Saudi Arabia [NU 16/11]
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available