experimental and DFT calculated geometric parameters. The maximum deviations between the experimental and calculated
parameters are 0.022 Å for the bond lengths and 0.2° for the bond angles. These deviations originate from DFT calculations
that ignore inter- and intramolecular interactions. While the experimental results belong to the solid phase, the theoretical
calculations belong to the gas phase.
CONCLUSIONS
In this study, we have synthesized and characterized 5-(3,4-dichlorophenyl)-3-{[4-(2-pyridyl)piperazine-1-
1
13
yl)]methyl}-1,3,4-oxadiazole-2(3H)-one by IR, H NMR, C NMR, elemental analyses, single-crystal X-ray diffraction, and
the molecular structure has also been optimized at the B3LYP/6-31G(d,p) level using density functional theory (DFT).
In the solid state, the crystal structure is stabilized by two intermolecular C–H⋯O hydrogen bonds and four π⋯π
interactions. However, the theoretical calculations belong to the gaseous phase. Consequently, the X-ray structure is found to
be very slightly different from its optimized counterparts. Despite these differences, the general agreement is good and the
theoretical calculations support the solid state structures.
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