Quantum-chemical Study of the Titanium Complexes Stability in the Model System M~(2+)Ti(3)F_6~(3-)+12MCl_2

摘要

Interaction regularities of the complex particle [Ti(3)F_6]~(3-) with an outer-sphere shell and an external environment were studied by quantum chemistry methods. A direct calculation of the interaction energies of the fragments of the second coordination sphere both with the complex itself and with a fragment of the external environment was performed. In all studied systems, the composition of the most stable particle was nM~(2+)·[Ti(3)F_6]~(3-) (M-Mg, Ca, Sr, Ba). Based on these data and additional calculations pertaining to the fragments of these systems, it was concluded the formation of stable particles "complex-outer-sphere shell".