5-(3,4-DICHLOROPHENYL)-3-{[4-(2-PYRIDYL)PIPERAZINE-1-YL]METHYL}- 1,3,4-OXADIAZOLE-2(3H)-ONE: SYNTHESIS, CHARACTERIZATION, X-RAY AND DFT STRUCTURES
Z.S. ??ahin1, Д°. Г–zkan2, M. K??ksal2, Ећ. IЕџД±k1
1 Department of Physics, Faculty of Arts and Sciences, Ondokuz MayД±s University
2 Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Yeditepe University
Keywords: 1, 3, 4-oxadiazole, piperazine ring, synthesis, X-ray crystallography, DFT
Pages: 957-961
Abstract
5-(3,4-Dichlorophenyl)-3-{[4-(2-pyridyl)piperazine-1-yl)]methyl}-1,3,4-oxadiazole-2(3H)-one C18H17Cl2N5O2 (3) is synthesized and characterized by IR, 1H NMR, 13C NMR, elemental analyses, single-crystal X-ray diffraction, and the molecular structure is also optimized at the B3LYP/6-31G(d,p) level using density functional theory (DFT). All data obtained from the spectral studies support the structural properties of 3. The molecules are linked principally by C-H⋯O hydrogen bonds involving carbonyl atoms and carboxylate O atoms, forming (16) and (20) rings that link to give a one-dimensional network of molecules. An extensive two-dimensional network of C-H⋯O hydrogen bonds and π⋯π interactions are responsible for crystal stabilization.
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