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

• 作 者: Zarife Sibel SAHN Zeynep ZDEMR Arzu KARAKURT Samil ISIK
• 机 构: Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayιs University,Department of Pharmace
• 出 处: 结构化学
• 发表日期: 2012年02期
• 关键词: frontier butyl naphthalene electrostatic pyrazole isomers deviation charges alky

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.

The crystal and molecular structures of I were determined by IR, 1H-pyrazol-1-yl ethanone O-butyl oxime, NMR, mass spectrum, elemental analysis and X-ray single crystal diffraction. Molecular geometry from X-ray experiment of I in the ground state was used using the Density Functional Theory (DFT) with B3LYP / 6-311G (d, p) basis 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.