Sahin, Zarife SibelOzdemir, ZeynepKarakurt, ArzuIsik, Samil2024-08-042024-08-0420120254-5861https://hdl.handle.net/11616/102334The 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, H-1-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 structureDFTmolecular electrostatic potentialfrontier molecular orbitalsArticle312262270WOS:000301205600018Q4