DFT Calculations of Piperazine Derivatives as Anti-microbial Agents

In this work, two new molecules 2.2¿-(piperazine-1,4-diyl) bis N¿-((Z)-1-(4-aminophenyl) ethylidene)aceto hydrazide) (L1) and 42.2¿-(piperazine-1,4-diyl) bis N¿-((Z)-1-(ferrocenecarboxy)ethylidene)aceto hydrazide) (L2) are synthesized by combining 1,4-piperazinediacetic acid, 1,4-dihydrazide and hydrazine hydrate and 4-Aminoacetophenone, ferrocenecarboxaldehyde. The synthesized compounds were characterized by using NMR, FT-IR spectroscopic technique to confirm the chemical structures. In addition, DFT analyzes of these compounds were carried out with the GAUSSIAN 03 quantum chemistry program-package.the 1H and 13C chemical shift values were determined. Molecular electrostatic potential (MEP) surfaces and fukui functions were calculated in order to better explain the hydrogen bond formations and possible receptor ligand interactions over the steady-state geometries of the molecules and to show the electrophilic and nucleophilic regions of the molecules. The microbiological effect of all compounds were tested against five human pathogenic bacteria (five Gram-positive and three Gram-negative strains) and three fungal by using microdilution and disc diffusion methods