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 and Cuenú, Fernando and Torres, John Eduard and De la Vega, Gala and Galarza, Esperanza and Abonia, Rodrigo and Kennedy, Alan R. (2017) 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. Journal of Molecular Structure, 1150. pp. 366-373. ISSN 0022-2860 (https://doi.org/10.1016/j.molstruc.2017.08.093)

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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).

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