Crystallographic Statistical Study of Decavanadate Anion Based-Structures: Toward a Prediction of Noncovalent Interactions

• Published in: Crystal growth & design 2011-09, Vol.11 (9), p.3778-3789
• Main Authors: Bošnjaković-Pavlović, Nada, Prévost, Josselin, Spasojević-de Biré, Anne
• Format: Article
• Language: English
• Subjects: Condensed Matter; Condensed matter: structure, mechanical and thermal properties; Exact sciences and technology; Materials Science; Organic compounds; Physics; Structure of solids and liquids; crystallography; Structure of specific crystalline solids
• ISSN: 1528-7483; 1528-7505
• DOI: 10.1021/cg200236d

We have retrieved from the Cambridge Structural Database (CSD), the Inorganic Crystal Structure Database (ICSD), and the Protein Data Bank (PDB) decavanadate-based compounds, to find intermolecular interactions between decavanadate oxygen atoms and different proton donor types (D = O, N, C). Sixty-three different structures have been found containing decavanadate anion, leading to 2975 intermolecular contacts belonging to the 48 structures for which the hydrogen bonds have been localized. In a previous study (Bosnjakovic-Pavlovic et al., Inorg. Chem., 2009), we predicted the preferential noncovalent interactions with the different oxygen atoms of the decavanadate anion. These predictions are confirmed in the present study. Noncovalent interactions are strongly different as a function of the oxygen atom type. The Ob, triply linked, and Oc, double-linked oxygen atoms, for which the electrostatic potential in the vicinity has the lowest value, are mainly involved in the strong O–H···O and N–H···O interactions, while the mono-linked Of or Og is mainly involved in the weakest noncovalent interactions such as C–H···O or cation interactions. Binding properties of decavanadate anions in biological systems are illustrated using PDB. The anion binding behavior in small-molecule structures and in macromolecular structures are in good agreement. These results are important in the context of the various biological applications of the decavanadate such as, for example, inhibition of the Ca2+ ATPase, myosin ATPase, and new development in insulin mimetic.