The Electronic Structure of the Vanadyl Ion

The bonding in the molecule ion VO(H2O)(5)(2+) 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 pi-bonding. A molecular orbital energy level scheme is estimated which is able to account for both the "crystal field" and the "charge transfer" spectra of VO(H2O)(5)(2+) and related vanadyl complexes. The paramagnetic resonance g factors and the magnetic susceptibilities of vanadyl complexes are discussed.