Experimental determination of partial charges with electron diffraction.

ABSTRACT: Atomic partial charges, integral to understanding molecular structure, interactions and reactivity, remain an ambiguous concept lacking a precise quantum-mechanical definition^1,2. The accurate determination of atomic partial charges has far-reaching implications in fields such as chemical synthesis, applied materials science and theoretical chemistry, to name a few³. They play essential parts in molecular dynamics simulations, which can act as a computational microscope for chemical processes⁴. Until now, no general experimental method has quantified the partial charges of individual atoms in a chemical compound. Here we introduce an experimental method that assigns partial charges based on crystal structure determination through electron diffraction, appli

SUBMITTER: Mahmoudi S 

PROVIDER: S-EPMC12408337 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature