Design, DFT Calculations and Antimicrobial Activity of New Synthesized Piperazine Derivative

The title compound (2,2'-(piperazine-1,4-diyl)bis(N'-((E)-5-chloro-2-hydroxybenzylidene) acetohydrazide) (5-ClPAH) was synthesized by reacting 1,4-Piperazinediacetic acid, 1,4-dihydrazide and 5 -Chloro-2-hydroxybenzaldehyde. Mass spectrometry, 1H, 13C-NMR, IR results of the synthesized compound were examined. Many information about physical and chemical properties of 5-ClPAH can be obtained by theoretical calculations. Density functional theory (DFT) is widely used theoretical method for predicting of chemical structures. The structure was optimized using DFT/6311G method with GAUSSIAN09. Frontier Molecular Orbitls (HOMO and LUMO) energies were calculated. Global reactivity descriptors and also electrophilic and nucleophilic regions were defined by molecular electrostatic potential surface. Antibacterial and fungal activity were evaluated.