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.

Toward the Chemical Structure of Diborane: Electronic Force Density Fields, Effective Electronegativity, and Internuclear Turning Surface Properties.

The chemical structure of diborane was elucidated through the superposition of the vector fields of the electron density gradient ∇ρ(), the electrostatic force (), and the kinetic force (), together with the analysis of the cumulative charges of the atoms and pseudoatoms delimited in the aforementioned fields. It was proposed that the -pseudoatomic charge could be employed as a metric for quantifying the ionic component of a related atomic charge. The electron permeability across an internuclear turning surface─specifically, the zero-flux surface in ()─was characterized by probing it through mapping the total static potential φ().

Carbon Dioxide Electroreduction and Formic Acid Oxidation by Formal Nickel(I) Complexes of Di-isopropylphenyl Bis-iminoacenaphthene.

Processing CO into value-added chemicals and fuels stands as one of the most crucial tasks in addressing the global challenge of the greenhouse effect. In this study, we focused on the complex (dpp-bian)NiBr (where dpp-bian is di-isopropylphenyl bis-iminoacenaphthene) as a precatalyst for the electrochemical reduction of CO into CH as the sole product. Cyclic voltammetry results indicate that the realization of a catalytically effective pattern requires the three-electron reduction of (dpp-bian)NiBr.

Synthesis and characterization of a formal 21-electron cobaltocene derivative.

Metallocenes are highly versatile organometallic compounds. The versatility of the metallocenes stems from their ability to stabilize a wide range of formal electron counts. To date, d-block metallocenes with an electron count of up to 20 have been synthesized and utilized in catalysis, sensing, and other fields.

Applicability of transferable multipole pseudo-atoms for restoring inner-crystal electronic force density fields. Chemical bonding and binding features in the crystal and dimer of 1,3-bis(2-hydroxyethyl)-6-methyluracil.

We considered it timely to test the applicability of transferable multipole pseudo-atoms for restoring inner-crystal electronic force density fields. The procedure was carried out on the crystal of 1,3-bis(2-hydroxyethyl)-6-methyluracil, and some derived properties of the scalar potential and vector force fields were compared with those obtained from the experimental multipole model and from the aspherical pseudo-atom model with parameters fitted to the calculated structure factors. The procedure was shown to accurately replicate the general vector-field behavior, the peculiarities of the quantum potentials and the characteristics of the force-field pseudoatoms, such as charge, shape and volume, as well as to reproduce the relative arrangement of atomic and pseudoatomic zero-flux surfaces along internuclear regions.