A Computational Determination of Reactivity Descriptors, Vibrational Analysis and Nuclear Magnetic Resonance of (E)-5-oxo-1-phenyl-4-(2-phenylhydrazono)-4,5-dihydro- 1H-pyrazole-3-carbaldehyde

  • Nagwa Hamada Department of Physics and Chemistry, Faculty of Education, University of Alexandria, 21526 Alexandria, Egypt
  • Mohamed A. El Sekily Department of Chemistry, Faculty of Science, University of Alexandria, 21321 Alexandria, Egypt.
  • Sohila H. Mancy Department of Physics and Chemistry, Faculty of Education, University of Alexandria, 21526 Alexandria, Egypt
Keywords: Pyrazole carbaldehyde, DFT, Chemical potential, Hardness, Shielding density


The title compound, pyrazole carbaldehyde have been optimized using Gaussian 9 software program, via density functional theory framework (DFT/B3LYP) by 6-311G (d, p) basis set, the output file was visualize using Gaussian view program, geometric properties, thermochemical and reactivity descriptors such as ionization potential (IP), electron affinity (EA), electronegativity (χ), chemical potential (μ), hardness (η), softness (σ), electrophilicity index (ω) and nucleophilicity index (N) were calculated.  Mapping of electrostatic surface potential (MESP) allow us to establish trends that enable making predictions about the reactive sites of the studied compound. Besides, the optimized structure is subjected to frequency analysis at the same level of theory to obtain thermodynamic correction values. Vibrational assignments and nuclear magnetic resonance (1H- &13C-NMR) chemical shifts of the molecule were calculated by gauge independent atomic orbital (GIAO) method using the CPCM model, and mapping of current density shielding of proton and carbon nucleus of the aldehyde group shied light on the molecular properties and reactivity of 5-oxo-1-phenyl-4-(2-phenylhydrazono)-4,5- dihydro-1H-pyrazole-3-carbaldehyde .


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