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

Research output: Contribution to journalArticle

4 Citations (Scopus)

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).
LanguageEnglish
Pages366-373
Number of pages8
JournalJournal of Molecular Structure
Volume1150
Early online date30 Aug 2017
DOIs
Publication statusPublished - 15 Dec 2017

Fingerprint

Schiff Bases
Phenol
Density functional theory
Infrared radiation
Molecules
Geometry

Keywords

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

Cite this

Moreno-Fuquen, Rodolfo ; Cuenú, Fernando ; Torres, John Eduard ; De la Vega, Gala ; Galarza, Esperanza ; Abonia, Rodrigo ; Kennedy, Alan R. / 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. In: Journal of Molecular Structure . 2017 ; Vol. 1150. pp. 366-373.
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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 optimizationand 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 pyrazolerings 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).",
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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. / Moreno-Fuquen, Rodolfo; Cuenú, Fernando; Torres, John Eduard; De la Vega, Gala; Galarza, Esperanza; Abonia, Rodrigo; Kennedy, Alan R.

In: Journal of Molecular Structure , Vol. 1150, 15.12.2017, p. 366-373.

Research output: Contribution to journalArticle

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AU - Moreno-Fuquen, Rodolfo

AU - Cuenú, Fernando

AU - Torres, John Eduard

AU - De la Vega, Gala

AU - Galarza, Esperanza

AU - Abonia, Rodrigo

AU - Kennedy, Alan R.

PY - 2017/12/15

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KW - Schiff bases

KW - crystal structure

KW - FT-IR and NMR spectroscopy

KW - electronic absorption spectra

KW - DFT calculations

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