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

• 来源期刊: 结构化学
• 学科: 化学
• 关键词: X-射线单晶衍射 DFT计算 萘基 吡唑 酮肟 丁基 O型 乙酮
• 年，卷（期）: 2012,（2）
• 页码范围: 262-270
• 页数: 9页
• 分类号: O614.431|TQ463.5
• 语种: 英文

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.