From the Linnett-Gillespie model to the polarization of the spin valence shells of metals in complexes

• Published in: Physical chemistry chemical physics : PCCP 2020-11, Vol.22 (42), p.2421-24212
• Main Authors: Ramírez-Palma, David I, Cortés-Guzmán, Fernando
• Format: Article
• Language: English
• Subjects: Coordination compounds; Electron density; Electron spin; Ligands; Polarization (spin alignment); Spatial distribution; Topology
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/d0cp02064h

In this paper, we present a novel approach to track the origin of the metal complex structure from the topology of the α and β spin densities as an extension of the Linnett-Gillespie model. Usually, the theories that explain the metal-ligand interactions consider the disposition and the relative energies of the empty or occupied set of d orbitals, ignoring the spin contribution explicitly. Our quantum topological approach considers the spatial distribution of the α and β spin valence shells, and the energy interaction between them. We used the properties of the atomic graph, a topological object that summarises the charge concentrations and depletions on the valence shell of an atom in a molecule, and the interacting quantum atoms (IQA) energy partition scheme. Unlike the Linnett-Gillespie model, which is based on electron-electron repulsion, our approach states that the ligands provoke a redistribution of the electron density to maximize the nuclear-electron interactions in each spin valence shell to bypass the concentration of electron-electron interactions, resulting in a polarization pattern which determines the position of the ligands. In this paper, we present a novel approach to track the origin of the metal complex structure from the topology of the α and β spin densities as an extension of the Linnett-Gillespie model.