Şahin Z.S.ÖzdemIr Z.Karakurt A.Işik S.2024-08-042024-08-0420120254-5861https://hdl.handle.net/11616/90549The 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.eninfo:eu-repo/semantics/closedAccessCrystal structureDFTFrontier molecular orbitalsMolecular electrostatic potentialArticle3122622702-s2.0-84857296392Q3