A scientific article entitled «Synthesis, structural analysis, DFT study, antioxidant activity of metal complexes of N-substituted thiourea» by PhD student of the Department of Analytical Chemistry, Faculty of Chemistry, Baku State University (BSU) Takhir Javadzade was published by Polyhedron Journal (Impact Factor: 1.09).

In this work, N-substituted thiourea and its metal complexes were synthesized and characterized by Nuclear magnetic resonance (NMR), Infrared (IR) spectroscopy and X-ray phase analysis. DFT/B3LYP level of theory with 6–31++G(d,p) basis set have been used to determine the geometry, energy and electronic parameters, characterized the stable structures of these compounds. Frontier molecular orbitals energies, energy gap, chemical reactivity descriptors, atomic charges, dipole moment and polarizability have been calculated, the sites of electrophilic and nucleophilic regions where the molecular interactions likely to happen are identified for reagent and complex.

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https://doi.org/10.1016/j.poly.2022.116274