Using topological analysis of the electron density to study a geometry-electronic structure relationship in M (d5–10)…O and E…O (E = Se,Te) compounds
| Autor: | Paulo Piquini, Nahum R. Pineda |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Electron density
010304 chemical physics Chemistry Atoms in molecules Electronic structure 010402 general chemistry Condensed Matter Physics Topology 01 natural sciences Biochemistry Electron localization function 0104 chemical sciences Transition metal 0103 physical sciences Density functional theory Electron configuration Physical and Theoretical Chemistry Electronic density |
| Zdroj: | Computational and Theoretical Chemistry. 1201:113279 |
| ISSN: | 2210-271X |
| DOI: | 10.1016/j.comptc.2021.113279 |
| Popis: | The topological properties of the electron density, ρ(r), and the electron localization function (ELF) are used to study the ground state properties of [M4(µ-EO3)2(µ4-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. |
| Databáze: | OpenAIRE |
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