Abstract
In the present study we report the synthesis, characterization, biological studies of the N2O2 donor Schiff base ligand: N,N'-bis(2-hydroxypropiophenone)-1,2-ethanediamine L and its’ nickel(II) complex NiL. We used 1H and 13C NMR, FT-IR, Raman and UV–Vis spectroscopy for characterization, and the structure of the complex was determined by single crystal X-Ray crystallography. Hirshfeld surface analysis and two-dimensional fingerprint plots and energy frameworks of NiL were calculated to quantify the interatomic interactions present in the crystal. The evaluation of antioxidant capacities of the prepared compounds were realized by two different in vitro methods (DPPH; ABTS) and showed an average inhibition. The biological activity was predicted for nikel complex (NiL) using the PASS software. On the other hand, the structural, optical properties, static and dynamic hyperpolarizabilities of NiL, PdL and PtL are studied using DFT and TD-DFT methods. The results show that the geometry parameters and the simulated UV/Vis absorption spectra of the NiL are in excellent agreement with the experiment. Furthermore, the results obtained showed that ML (M = Ni, Pd and Pt) exhibits a high hyperpolarizability (at static and dynamic regime) and thus, becomes a promising candidate for second-order NLO materials.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.