Presence of π…π and C-H…π interactions in the new Schiff base 2- {(E)-[(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)imino]methyl}phenol: experimental and DFT computational studies

Rodolfo Moreno-Fuquen, Fernando Cuenú, John Eduard Torres, Gala De la Vega, Esperanza Galarza, Rodrigo Abonia, Alan R. Kennedy

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4 Citations (Scopus)
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Abstract

A combined theoretical and experimental study on the structure, infrared and UVeVis data of 2-{(E)-[(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)imino]methyl}phenol (3), is presented. Theoretical geometry optimization
and its IR spectrum were carried out using the Density Functional Theory (DFT), while for the theoretical UV-Vis spectrum, the Time-Dependent DFT (TD-DFT) method was used. The supramolecular analysis of the compound evidenced the presence of π… π interactions between the phenol and pyrazole
rings and the presence of C-H … π interactions between the methyl group and the phenyl rings which form chains of molecules parallel to the plane (100).
Original languageEnglish
Pages (from-to)366-373
Number of pages8
JournalJournal of Molecular Structure
Volume1150
Early online date30 Aug 2017
DOIs
Publication statusPublished - 15 Dec 2017

Keywords

  • Schiff bases
  • crystal structure
  • FT-IR and NMR spectroscopy
  • electronic absorption spectra
  • DFT calculations

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