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Paper | Regular issue | Vol 104, No. 3, 2022, pp.495-511
Published online, 22nd December, 2021
DOI: 10.3987/COM-21-14592
A New C,C-Linked Functionalized Bipyrazole: Synthesis, Crystal Structure, Spectroscopies and DFT Studies. Evaluation of the Antibacterial Activity and Catalytic Properties

Ibrahim Bouabdallah, Tarik Harit,* Yahya Rokni, Mahmoud Rahal, Monique Tillard, Driss Eddike, Abdeslam Asehraou, and Fouad Malek*

*Laboratory of Applied Chemistry and Environment, Faculty of Sciences, Mohammed First University Bd Mohamed VI, 60 000 Oujda, Morocco

Abstract

The synthesis of new C,C-linked functionalized bipyrazole is reported. Its molecular structure has been confirmed by spectroscopic and spectrometric methods and its single crystal structure determined by X-ray analysis. The ligand 2 has been subjected to DFT and TD-DFT theoretical calculations and results are consistent with the experimental chemical analyses. The compound possesses no antibacterial activity up to 256 g/mL. However, its complexes with copper(II) salts are found to be good catalysts for the oxidation of 3,5-di-tert-butylcatechol (DTBC) into 3,5-di-tert-butylquinone (DTBQ) with a rate varying from 9.58 μmol L-1min-1 for the 2-[Cu(MeCO2)2] complex to 5.27 μmol L-1min-1 for the 2-[Cu(BF4)2] complex.