Detailed magnetic analysis and successful deep-neural-network-based conformational prediction for [VO(dmso)][BPh].

Pentakis(dimethylsulfoxide-κ)oxidovanadium(iv) bis(tetraphenylborate), [VO(dmso)][BPh] (dmso: dimethylsulfoxide), was synthesized, and its pseudo- VO coordination geometry was revealed by a single-crystal X-ray method. A novel equation set was obtained for magnetic susceptibility and magnetization of the d complexes, considering the axial distortion and the spin-orbit coupling for the D free-ion term. The equation set enabled magnetic simulation for significantly symmetry-lowered d complexes to obtain the anisotropic -values and also the excitation energies.

Magneto-structural correlation of hexakis-dmso cobalt(ii) complex.

The magnetostructural correlation of the hexakis-dmso cobalt(ii) complex, [Co(dmso)](BPh) (dmso: dimethylsulfoxide), was investigated by single-crystal X-ray diffraction study and magnetic measurements. The magnetic analysis concluded the negative Δ value (H = Δ(L - 2/3) + E(L - L) - (3/2)κλL·S + β[-(3/2)κL + gS]·H (u = x, y, z)), and this was explained by the tetragonal elongation of the octahedral geometry. The magnetostructural correlation was ascertained by both the angular overlap model calculation and the density functional theory calculation.