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Öğe An X-ray and DFT computational study on 1-(Naphthalene-2-yl)-2-(1H-pyrazol- 1-yl) ethanone O-butyl Oxime(2012) Şahin Z.S.; ÖzdemIr Z.; Karakurt A.; Işik S.The title compound, 1-(naphthalene-2-yl)-2-(1H-pyrazol-1-yl)ethanone O-butyl oxime, I, was synthesized. The crystal and molecular structures of I were determined by IR, 1H-NMR, mass spectrum, elemental analysis and X-ray single crystal diffraction. Molecular geometry from X-ray experiment of I in the ground state was compared using the Density Functional Theory (DFT) with B3LYP/6-311G(d,p) basis set. In addition, DFT calculation, molecular electrostatic potentials (MEP) and frontier molecular orbitals of I were performed at the B3LYP/6-311G(d,p) level of the theory.
