Presence of π…π and CH…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

Add time:08/07/2019    Source:sciencedirect.com

A combined theoretical and experimental study on the structure, infrared and UV–Vis 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 CH … π interactions between the methyl group and the phenyl rings which form chains of molecules parallel to the plane (100).

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