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

Sahin Z. S., ÖZDEMİR Z., KARAKURT A., Isik S.

CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, vol.31, no.2, pp.262-270, 2012 (SCI-Expanded, Scopus) identifier identifier

  • Publication Type: Article / Article
  • Volume: 31 Issue: 2
  • Publication Date: 2012
  • Journal Name: CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.262-270
  • Lokman Hekim University Affiliated: No

Abstract

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, 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.