In-Situ Electronegativity and the Bridging of Chemical Bonding Concepts.

ABSTRACT: One challenge in chemistry is the plethora of often disparate models for rationalizing the electronic structure of molecules. Chemical concepts abound, but their connections are often frail. This work describes a quantum-mechanical framework that enables a combination of ideas from three approaches common for the analysis of chemical bonds: energy decomposition analysis (EDA), quantum chemical topology, and molecular orbital (MO) theory. The glue to our theory is the electron energy density, interpretable as one part electrons and one part electronegativity. We present a three-dimensional analysis of the electron energy density and use it to redefine what constitutes an atom in a molecule. Definitions of atomic partial charge and electronegativity follow in a way that connects these concep

SUBMITTER: Racioppi S 

PROVIDER: S-EPMC9299076 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature