Using Topological Analysis Of The Electron Density To Study A Geometry-Electronic Structure Relationship In M (D(5-10)) ... O And E ... O (E = Se,Te) Compounds ...

The topological properties of the electron density, rho(r), and the electron localization function (ELF) are used to study the ground state properties of [M4(11-EO3)2(114-EO3)2(bipy)4] (M = Mn, Fe, Co, Ni, Cu, Zn (d5-10) and E = Se,Te) compounds. The Quantum Theory of Atoms in Molecules was employed, through the use of the Density Functional Theory, to analyze the topological parameters of the M - O and M - N interactions. The results indicate that these interactions are in the transition region (II) between shared to closed-shell (Espinosa et al., 2002). The interactions E-O are in the border region between shared-shell (III) and the intermediate region (II) with dative covalent character. The ELF was used to complete the understanding of the electronic distribution. The topological parameters of the electronic density are then used to elucidate the correlation between the optimized geometries of the coordination spheres of the transition metal atoms and the electronic configurations of these transition metals and the chalcogen atoms.