Abstract. Structural stability of microcrystalline complexes of some transition metal cations with organic ligand 1,3,5-tris-(beta oxyethyl) hexahydro-s-triazine, charge transfer effects, state of reaction centers through electron density distribution in the molecule, physical quantities such as distance between atoms were studied by DFT (B3LYP and CAM-B3LYP) method. Ni2+ cation and two: different 1,3,5-tris-(beta oxyethyl) hexahydro-s-triazine-based four-coordination octahedral metal-organic complexes with singlet and triplet spin states spin- was performed by calculating orbital bonds. According to it, the corresponding stability constant of the complexes formed by 1,3,5-tris-(beta oxyethyl) hexahydro-s-triazine with Ni (II) cations is logb =4.56, dipole moment (D, Debye) -6.125; total energy of the molecule (E .a.u) -418,546; -614.37 electrophilicity (s) was found to be 0.462 ± 0.01 eV
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