Spin Energy Contributions of the Kinetic Energy Density in the Stabilization of the Metal-Ligand Interactions.

ABSTRACT: The kinetic energy (KE) density plays an essential role in the stabilization mechanism of covalent, polar covalent, and ionic bondings; however, its role in metal-ligand bindings remains unclear. In a recent work, the energetic contributions of the spin densities α and β were studied to explain the geometrical characteristics of a series of metal-ligand complexes. Notably, the KE density was found to modulate/stabilize the spin components of the intra-atomic nucleus-electron interactions within the metal in the complex. Here, we investigate the topographic properties of the spin components of the KE density for a family of high-spin hexa-aquo complexes ([M(H₂O)₆]²⁺) to shed light on the stabilization of the metal-ligand interaction. We compute the Lagrangia

SUBMITTER: Carpio-Martinez P 

PROVIDER: S-EPMC11229002 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature