Relative basicities of the oxygen sites in (V10O28)6-. An analysis of the ab initio determined distributions of the electrostatic potential and of the Laplacian of charge density

The relative basicities of the six external oxygen sites of the (V10O28)6- ion were examined using an ab initio self-consistent field wave function derived from the ground state of the decavanadate ion. The topological study characterized the distribution and behavior of the electrostatic potentials (ESP) and the charge concentrations associated with the oxygen sites. The results indicated that most of the ESP minima were positioned within the area of a specific oxygen atom. The angular position of the ESP minima correlated with the proposed charge concentration values.