DFT Study of Charge Transfer Complexes Between Norfloxacin and Ciprofloxacin Drugs with Picric Acid and 3,5-Dinitrobenzoic Acid Acceptors

Abstract

This work reports density functional theory (DFT) calculations on the molecular structures, electronic distribution, electric moments, thermodynamic parameters, molecular electrostatic map, nonlinear optical activity, and UV-vis and IR spectroscopy analysis of charge transfer complexes between norfloxacin and ciprofloxacin, as electron-donors and π-electron-acceptors, namely picric acid and 3,5-dinitrobenzoic acid, formed in the gas phase at the B3LYP/6-311‏‏G (d,p) method/basis sets. Good correspondence was generally obtained between the calculated parameters and the experimental ones.