Curly arrows meet electron density transfers in chemical reaction mechanisms: from electron localization function (ELF) analysis to valence-shell electron-pair repulsion (VSEPR) inspired interpretation

Electron pairing and chemical bonds. Electron fluctuation and pair localization in ELF domains

This article reports the numerical comparison of the quantities characterizing the extent of electron fluctuation and pair localization in the domains determined by the direct minimization of electron fluctuation with the domains resulting from the partitioning of the molecules based on the topological analysis of the so-called electron localization function (ELF). Such a comparison demonstrate...

An Introduction to the Electron Localization Function, ELF

The role of Quantum Theory in Chemistry has almost one hundred years, and the advances have been important. Nowadays, it is possible to do quantitative predictions with chemical accuracy for middle size molecules and some type of calculations, especially density functional based methodologies, are routinely done in many chemical labs. The other very important aspect on the influence of quantum ...

Charge-Shift Electron-Pair Bonding - A Class of Electron-Pair Bonds Emerges from Valence Bond Theory and Supported by Electron Localization Function Approach

Electron pairing and chemical bonds: Pair localization in ELF domains from the analysis of domain averaged Fermi holes

This article reports the application of a recently proposed formalism of domain averaged Fermi holes to the problem of the localization of electron pairs in electron localization function (ELF) domains and its possible implications for the electron pair model of chemical bond. The main focus was on the systems, such as H2O or N2, in which the "unphysical" population of ELF domains makes the par...

Bonding indicators from electron pair density functionals.

The bonding analysis of a chemical system is usually based on some descriptors. Distinct approaches are used to generate the bonding descriptors, whereby the usefulness of a particular approach is emphasized by the desire to yield a description consistent with the examined effects. Thus, whereas the bond path from the electron density gradient field yields the connectivity of the atomic fragmen...