Exploring Interatomic Electron Transfer and Metal-Ligand Binding Mechanism in Trimethylenemethane Iron Tricarbonyl: Insights from Potentials per Electron and Corresponding Force Density Fields.

This study employs an analysis of the per-electron potentials and the superposition of the electrostatic and kinetic force fields, () and (), and the gradients of the potential energy and one-electron densities to investigate the binding mechanism in trimethylenemethane iron tricarbonyl complex (TMM)Fe(CO). Our approach permits the delineation of the "ligand-binding" force field generated by the metal nucleus but partially operating within the ligand atoms. A mechanical rationale for metal-ligand interactions is thus presented: In the corresponding area, the attractive force () provides the backdrop against which the homotropic static force () and the heterotropic kinetic force () exert attractive and repulsive influences, respectively, toward the metal nucleus on a portion of the electrons belonging to the ligand atoms.

Electronic Force Density Fields: Insights into Partial Bonds, Transition States, and Chemical Structure Evolution.

This paper presents the quantum-topological binding approach, in which the electrostatic and total static force density fields, () and , together with the electron density gradient field ∇ρ(), are simultaneously analyzed to elucidate the chemical structure of transition states and the nature of interatomic interactions for semibroken semiformed partial chemical bonds. The approach attributes the discrepancies between the force fields and () to the nonclassical electron-electron interaction effects. The internuclear gap between the zero-flux boundaries of () and ∇ρ() indicates the interatomic charge transfer phenomenon (ICT) that occurs upon the formation of a system from free atoms.