Study of Intramolecular Interactions in the Polyoxovanadate Cluster [(SO 4 ) ⊂ V 16 O 42 ] 6–

Polyoxovanadate cluster [V 16 O 42 ] 4– is obtained by the interaction of VOSO 4 , salicylhydroxamic acid, and DMF. The structure of the complex is confirmed by the single crystal X-ray diffraction analysis. The [(SO 4 ) ⊂ V 16 O 42 ] 6– anion is calculated by DFT. The charge distribution and interaction energies of this system are considered. For the first time it is shown that apart expected V…O contacts there are numerous intramolecular attractive O…O interactions stabilizing the multiply charged anion. The total interaction energy between the sulfate ion and the [V 16 O 42 ] 4– cluster is 98 kcal/mol.