The Electronic Structure of the Vanadyl Ion

The bonding in the molecule ion VO (H₂O) ₆²⁺ is described in terms of molecular orbitals. In particular, the most significant feature of the electronic structure of VO²⁺ seems to be the existence of considerable oxygen to vanadium π-bonding. A molecular orbital energy level scheme is estimated which is able to account for both the "crystal ” and the "charge transfer” spectra of VO (H₂O) ₆²⁺ and related vanadyl complexes. The paramagnetic resonance g factors and the magnetic susceptibilities of vanadyl complexes are discussed.