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

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.

Supramolecular interaction of gemifloxacin and hydroxyl propyl β-cyclodextrin spectroscopic characterization, molecular modeling and analytical application

“…4a) was characterized by principal absorption peaks at 3421 for OH and 3053 cm À1 for NH 2 stretching, 2931 cm À1 for CAH symmetric and asymmetric stretching, 1720 cm À1 for C@O stretching, 1631, 1569, 1500.5 and 1454 cm À1 for C@C stretching, 1355 cm À1 for CAN stretching, (1043) cm À1 for monofluorobenzene stretching 1292, 1244, 1188, 993, 891, 730, 632, 541, 499 cm À1 for CAH bending of substituted benzene. These are in agreement with the FT-IR spectrum corresponding to GFX reported [35]. There were obvious changes in FT-IR spectra after the complex GFX-HPbCD was formed Fig.…”

First Principle Study of Electronic and Non-Linear Optical (NLO) Properties of Triphenylamine Dyes: Interactive Design Computation of New NLO Compounds

“…Such a dependency facilitates the modelling of organic compounds with high NLO properties. [6][7][8] To model and design high-response NLO materials, suitable donor-p spacer-acceptor (D-p-A) systems are needed, the properties of which can be altered by applying structural modifications. Substitution plays a crucial rule in the modification of the conjugation and hence the NLO activity.…”

Effect of thiophene rings on UV/visible spectra and non-linear optical (NLO) properties of triphenylamine based dyes: a quantum chemical perspective

“…Non‐linear optical properties of materials are governed by the NLO properties of the constituent molecules. This provides help to model the organic compounds with high NLO properties . To model and design high response NLO materials, suitable donor–pi spacer–acceptor (D–π–A) systems are needed whose properties can be altered by applying the structural modifications.…”