A quantum informational approach for dissecting chemical reactions

TL;DR

This paper introduces a quantum information theory-based method to analyze chemical reactions, specifically metal-ligand bond formation, by examining entanglement and correlations among molecular orbitals.

Contribution

It presents a novel approach using quantum information concepts to dissect electronic structure changes during chemical reactions, demonstrated on nickel-ethene complexation.

Findings

Identified the role of back-bonding and π-donation in bond formation.

Detected a transition state in the nickel-ethene reaction pathway.

Supported the importance of metal-to-ligand back-donation in bond formation.

Abstract

We present a conceptionally different approach to dissect bond-formation processes in metal-driven catalysis using concepts from quantum information theory. Our method uses the entanglement and correlation among molecular orbitals to analyze changes in electronic structure that accompany chemical processes. As a proof-of-principle example, the evolution of nickel-ethene bond-formation is dissected which allows us to monitor the interplay of back-bonding and $\pi$-donation along the reaction coordinate. Furthermore, the reaction pathway of nickel-ethene complexation is analyzed using quantum chemistry methods revealing the presence of a transition state. Our study supports the crucial role of metal-to-ligand back-donation in the bond-forming process of nickel-ethene.