Detailed magnetic analysis and successful deep-neural-network-based conformational prediction for [VO(dmso)₅][BPh₄]₂

Pentakis(dimethylsulfoxide-κO)oxidovanadium(iv) bis(tetraphenylborate), [VO(dmso)₅][BPh₄]₂ (dmso: dimethylsulfoxide), was synthesized, and its pseudo-C ₄ VO₆ coordination geometry was revealed by a single-crystal X-ray method. A novel equation set was obtained for magnetic susceptibility and magnetization of the d¹ complexes, considering the axial distortion and the spin-orbit coupling for the ²D free-ion term. The equation set enabled magnetic simulation for significantly symmetry-lowered d¹ complexes to obtain the anisotropic g-values and also the excitation energies. In addition, conformational prediction was conducted, using the enumeration results on the basis of the group theory. The dominant conformers were predicted on the basis of the density functional theory (DFT) method, and especially, the conformer in the crystal was successfully predicted by a deep neural network method.