Organic Chemistry: Current Research
Open Access
ISSN: 2161-0401
ISSN: 2161-0401
Ehab M. Zayed, M. A. Zayed, Hayam A. Abd El Salam and Mahmoud Nouman
National Research Centre (NRC), Egypt University of Cairo, Egypt
Posters & Accepted Abstracts: Organic Chem Curr Res
This research involved structural and molecular behaviour of the ligand HL, 4-amino-5-(2,2-dichloro-1- methylcyclopropyl)-4H-1,2,4-triazole-3-thiol toward the transition metal ions namely Cu (II), Cd(II) and Zn (II) had been studied using elemental analyses, magnetic, electronic, FT- IR, 1H-NMR and Thermal analyses (TGA and DTA). The interpretation of practical data obtained had been evaluated and confirmed by theoretical molecular modelling and docking. The computations had been done by software of Gaussian 09W package. The geometries of traizole-thiole ligand and its metal chelates were fully optimized using density functional theory B3LYP method. There are no symmetry constrains had been applied during geometry optimization. (DFT)/GENECP level by implementing Def2TZVP basis set was used for Cu, Cd and Zn-atoms; and basis set 6-311++G (d, p) was used for other atoms. The mixed basis set had been selected due to its flexibility. HOMO and LUMO energy values for chelates, chemical hardness and electronegativity had been calculated. NBO calculations had been done at the same level using (NBO 3.1) program involved in the software of Gaussian 09W for measuring the intra-molecular delocalization in systems under investigation qualitatively. TD-DFT approximation at the same level of theory was used to calculate the electronic absorption spectra of the studied chelates. Their structures were confirmed via correlation between experimental and theoretical calculations. The antimicrobial activities of the ligand and its metal chelates had been tested.