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Updated: Jul 19, 2026

Coulomb Explosion Imaging as a Tool to Distinguish Between Stereoisomers

Coulomb Explosion Imaging as a Tool to Distinguish Between Stereoisomers

Published on: August 18, 2017

Orbital overlap and chemical bonding.

Andreas Krapp¹, F Matthias Bickelhaupt, Gernot Frenking

¹Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Strasse, 35043 Marburg, Germany.

Chemistry (Weinheim an Der Bergstrasse, Germany)

|October 7, 2006

Summary

Chemical bond lengths are determined by a balance of electrostatic, Pauli repulsion, and orbital interactions, not just orbital overlap. Pauli repulsion significantly increases at shorter distances, preventing bonds from becoming too short.

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Area of Science:

Computational Chemistry
Quantum Chemistry
Theoretical Chemistry

Background:

Understanding the factors governing chemical bond lengths is crucial in molecular structure and reactivity.
Previous models often oversimplified the contributions of various electronic interactions to bond formation.

Purpose of the Study:

To analyze the contributions of electrostatic interactions, Pauli repulsion, and orbital interactions to chemical bond formation in diatomic molecules.
To investigate the relationship between orbital overlap and equilibrium bond distances.

Main Methods:

Energy Decomposition Analysis (EDA) was employed.
Density Functional Theory (DFT) calculations were performed at the BP86/TZ2P level.
Analysis included quasiclassical electrostatic interactions (ΔE(elstat)), Pauli repulsion (ΔE(Pauli)), and attractive orbital interactions (ΔE(orb)).

Main Results:

Equilibrium bond distances are not solely determined by maximum sigma valence orbital overlap.
Pauli repulsion sharply increases at shorter distances, limiting bond contraction.
Attractive orbital interactions and Pauli repulsion are influenced by orbital overlap, with electrostatic interactions playing a significant role in stabilizing bonds.

Conclusions:

The interplay of ΔE(orb), ΔE(Pauli), and ΔE(elstat) dictates bond energies and equilibrium distances.
Quasiclassical electrostatic attraction is essential for the stability of many covalent bonds, including those in N(2) and O(2).