Quantum chemical study of the structure and magnetic properties of mono and binuclear Cu(II) complexes with 1,3 bis(3 (pyrimidin 2 yl) 1H 1,2,4 triazol 5 yl)propane
On the basis of X ray crystallographic data on molecular copper complexes with 1,3 bis(3 (pyrimidin 2 yl) 1H 1,2,4 triazol 5 yl)propane, quantum chemical optimization of their equilibrium structure has been performed by the density functional theory method with subsequent analysis of the electron density distribution by Bader's atoms in molecules method and g factor anisotropy calculation. The topological parameters of electron density at the Cu N bond critical points have been considered, and the bond energies have been estimated using the Espinosa equation. A phenomenon of variable coordination of nitrate ions with Cu(II) ions in the inner coordination sphere of the mononuclear copper complex with 1,3 bis(3 (pyrimidin 2 yl) 1H 1,2,4 triazol 5 yl)propane has been revealed. The contributions of different components to the gfactor anisotropy have been analyzed in the framework of the gauge independent atomic orbital method. The largest contribution to the g factor is made by the orbital (Zeeman) and spin orbit components accounting for very high averaged g factor values of 2.1413 and 2.5636 for the doublet state of the mononuclear complex and the triplet state of the binuclear complex, respectively.
Russian Journal of Inorganic Chemistry