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

A combined theoretical and experimental study on the structure, infrared and UV-Vis data of 2-{(E)-[(3tert-butyl-1-phenyl-1H-pyrazol-5-y1)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 pi center dot center dot center dot pi interactions between the phenol and pyrazole rings and the presence of C-H center dot center dot center dot pi interactions between the methyl group and the phenyl rings which form chains of molecules parallel to the plane (100). (C) 2017 Elsevier B.V. All rights reserved.