Crystal Structure, Magnetic Properties, And Structural Prediction For An Oxidovanadium(Iv) Complex [Vo(Dmf)(5)][Pf6](2)

Pentakis(dimethylformamide-kappa O)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-S (6) symmetry was obtained as the most stable structure in dilute solution; in addition, a dimer structure was predicted as the structure in a crystal.