An X-ray and DFT Computational Study on 1-（Naphthalene-2-yl）-2-（1H-pyrazol-1-yl） ethanone O-butyl Oxime

摘要

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.