eta5– and eta6–Coordinations Revisited: An ELF Study of Ferrocene and DibenzenechromiumReportar como inadecuado

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* Corresponding author 1 LCT - Laboratoire de chimie théorique

Abstract : Motivation. The chemistry of five–membered and six–membered conjugated cyclic ligands complexes belongs to the most important classes of organometallic compounds. The determination of the precise nature of the metal–ligand bond is of great importance for the synthesis of new compounds and understanding of their reactivity. We propose here a topological ELF analysis of the metal–ligand interaction with a comparative model study of eta5– and eta6–coordination respectively in ferrocene and dibenzenechromium. Method. Electron Localization Function ELF offers a reliable measure of electron pairing and localization. An ELF calculation partitions molecular space in terms of attractors and basins. Each basin, located around an attractor, could be clearly identify into series, each of then having a precise significance core, lone pair, two– center bond, three–center bond,

Results. This work shows that both eta5– and eta-6–coordinations could be decomposed in a sum of eta1– and eta2–interactions, the latter being predominant. The bonding description is in agreement with the classical resonance scheme. Conclusions. The topological analysis of the ELF function provides a basis for interpreting and visualization of the bonding scheme in model sandwich molecules. Availability. TopMoD package is available free of charge at english.html.

Keywords : Density Functional Theory DFT calculations metallocenes sandwich compounds bond theory Ferrocene Electron Localization Function ELF metal–ligand interaction

Autor: Gilles Frison - Alain Sevin -



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