A DFT study of hydration in neutral and zwitterionic norfloxacin

Hydration of the fluoroquinolone antibiotic norfloxacin has been examined in B3LYP/6-31+G∗ calculations. The neutral and zwitterionic forms and their one-and two-water complexes have been optimized both as isolated molecules and within a solvation field simulated by the polarizable continuum model.