- Gazi University Journal of Science Part A: Engineering and Innovation
- Volume:10 Issue:1
- Design, DFT Calculations and Antimicrobial Activity of New Synthesized Piperazine Derivative
Design, DFT Calculations and Antimicrobial Activity of New Synthesized Piperazine Derivative
Authors : Sinan Mithat MUHAMMET
Pages : 20-29
Doi:10.54287/gujsa.1213307
View : 38 | Download : 6
Publication Date : 2023-03-28
Article Type : Research Paper
Abstract :The title compound insert ignore into journalissuearticles values(2,2\`-insert ignore into journalissuearticles values(piperazine-1,4-diyl);bisinsert ignore into journalissuearticles values(N\`-insert ignore into journalissuearticles values(insert ignore into journalissuearticles values(E);-5-chloro-2-hydroxybenzylidene); acetohydrazide); insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(DFT); is widely used theoretical method for predicting of chemical structures. The structure was optimized using DFT/6311G method with GAUSSIAN09. Frontier Molecular Orbitls insert ignore into journalissuearticles values(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.Keywords : Piperazine Derivates, DFT Calculation, HOMO LUMO Energies, Antibacterial Activity, MEP
ORIGINAL ARTICLE URL