The undecahydrodecaborate anion B10H 11 - as the starting reagent in exopolyhedral substitution and complexation: Theoretical and experimental prerequisites

Using the electron density functional theory (B3LYP approximation) with the 6-31G* basis set, the potential energy surface of the undecahydrodecaborate anion B10H (11) (-) was calculated and the activation energies and the activation barriers for the elementary reactions of proton H* migration around the boron polyhedron were estimated. Analysis of the calculation results in comparison with the experimental data accumulated recently implies that the salts of the B10H (11) (-) anion represent a new type of starting compounds for exopolyhedral substitution and complexation involving decaborate anions. Of particular interest is the targeted preparation of isomers of metal complexes containing a decaborate anion depending on the use of B10H (10) (2-) or B10H (11) (A-) as the starting reagent. Certain trends in the reactivity of B10H (10) (-) and B10H (11) (-) anions can be explained in terms of the simple analysis of Mulliken charge distribution on atoms.