Synthesis, characterization, computational simulation, cyclic voltammetry and biological studies on Cu(II), Hg(II) and Mn(II) complexes of 3-(3,5-dimethylpyrazol-1-yl)-3-oxopropionitrile

• Published in: Journal of molecular liquids 2020-05, Vol.305, p.112794, Article 112794
• Main Authors: Abd El-Hady, M.N., Gomaa, E.A., Zaky, R.R., Gomaa, A.I.
• Format: Article
• Language: English
• Subjects: Biological activities; Cyclic voltammetry; Spectral characterization; Theoretical calculation
• ISSN: 0167-7322; 1873-3166
• DOI: 10.1016/j.molliq.2020.112794

In the present work, a pyrazole derivative ligand HDMP (3-(3,5-dimethylpyrazol-1-yl)-3-oxopropionitrile) besides its Cu(II), Hg(II) & Mn(II) complexes are prepared. On the view of structure characterization, various spectroscopic analyses are applied (IR, UVVisible, 1HNMR and EPR). Also, Cu(II) complex is selected to undergo different X-ray techniques including (SEM, TEM and powder XRD) to predict the surface morphology, the size of particle and the extent of complex crystallinitty. Additionally, molecular electrostatic potential molecular, modeling of the geometric optimized compounds, highest occupied and lowest unoccupied molecular orbitals are performed using DMOL3 based on DFT method. The cyclic voltammetry of Cu(II) in (absence/ presence) of HDMP were studied to investigate the effect of complex formation on the electrochemical manners of Cu(II) ion. Finally, biological investigation involving (Anti-microbial, Anti-oxidant activity and Bleomycin-dependent DNA damage) are screened. Fig. 1. Molecular electrostatic potential map for HDMP. [Display omitted] •Synthesis of ligand (HDMP) and its metal complexes.•Spectral characterization (IR, NMR, ERR, UV, SEM, TEM and XRD).•Geometric optimization using DFT.•Cyclic voltammetry of CuCl2 in absence/presence of HDMP.•Biological activity (Anti-microbial, Antioxidant activity and DNA damage).