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

Hiroshi Sakiyama,* Takaaki Abiko, Kosuke Yoshida, Kaoru Shomura, Ryoji Mitsuhashi, Yoshiki Koyama, Masahiro Mikuriya, Masayuki Koikawa, and Minoru Mitsumi

Pentakis(dimethylsulfoxide-κO)oxidovanadium(IV) bis(tetraphenylborate), [VO(dmso)5][BPh4]2 (dmso: dimethylsulfoxide), was synthesized, and its pseudo-C4 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.

RSC Adv.

10

9678

9685

doi.org/10.1039/D0RA00854K