Crystal structure, magnetic properties, and structural prediction for an oxidovanadium(IV) complex [VO(dmf)₅][PF₆]₂

Pentakis(dimethylformamide-κO)oxidovanadium(IV) bis(hexafluoridophosphate), [VO(dmf)₅][PF₆]₂ (dmf: dimethylformamide), was synthesized, and its crystal structure was revealed by a single-crystal X-ray method. The [VO(dmf)₅]²⁺ complex cation dimerized in the crystal, and a weak ferromagnetic interaction was attributed to the dimerized structure. In addition, conformational prediction was successfully conducted using the enumeration result on the basis of group theory. As a result, a reasonable monomer structure of the defect-S₆ symmetry was obtained as the most stable structure in dilute solution; in addition, a dimer structure was predicted as the structure in a crystal.