Quantum Chemical Calculations of the Magnetic Susceptibility Tensor of Titanium Dioxide Clusters

The equilibrium geometry, tensors of diamagnetic, paramagnetic and magnetic susceptibility of (TiO₂)_n clusters (n = 1–4, 10–16) and supramolecular complexes [(TiO₂)₁₀(H₂O)_m] (m = 1–12) are calculated using the density functional theory in the M06/6-31G(d,p) approximation. A conclusion is reached on the predominance of the paramagnetic contribution and the strong effect the size and hydration of clusters have on the isotropic magnetic susceptibility. Correlations are established and regression equations are proposed for the isotropic magnetic susceptibility and the numbers of electrons in clusters (TiO₂)_n and water molecules in complexes (TiO₂)₁₀(H₂O)_m.