Electronic Structure, Reactivity, And Some Magnetic Properties of Paramagnetic Tetrahedral Di Nuclear Cobaltous Complexes. (Theoretical Study)
The tetrahedral paramagnetic di-cobaltous complex is an important class of coordination compounds that have many applications in various fields such as catalysis, single molecular magnet SMM, and spintronics, using BP86 functional with def2-TZVP, basis set, while the broken symmetry theoretical method was conducted by B3LYP functional, the reactivity of the synthesized paramagnetic di cobaltous [Co2LI2OH] + complex can be enhanced by the lowering HOMO-LUMO gap effect of oxo bridging ligand instead hydroxo ligand, also from the different theoretical approaches for calculating the exchange coupling constant to tetrahedral paramagnetic di-cobaltous complex, we found that the best approach was achieved by Noodlman treatment, also for such chemical environments the best calculated spin population was generated by Mulliken spin analysis.
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