Electron delocalization in aromaticity as a superposition phenomenon

TL;DR

This paper applies quantum superposition resource theory to aromaticity, showing that electron delocalization can be understood as a superposition phenomenon, providing new insights into chemical bonding.

Contribution

It introduces a quantum superposition framework to characterize aromaticity, linking quantum resource theories with chemical bonding concepts.

Findings

Quantum superposition captures aromaticity order in monocyclic molecules.

Resource theory offers new insights into electron delocalization and chemical bonding.

The approach bridges quantum information and chemistry.

Abstract

This letter investigates the applications and extensions of the resource theory of quantum superposition within the realm of quantum chemistry. Specifically, we explore aromaticity, a fundamental concept originally developed to elucidate the structural symmetry, energetic stability, and chemical reactivity of benzene and its derivatives. While aromaticity and its counterpart, antiaromaticity, are associated with the delocalization of electrons between nonorthogonal atomic orbitals, they lack a universally accepted and comprehensive definition. We demonstrate that the genuine quantum superposition exhibited by biorthogonal atomic orbitals effectively captures the aromaticity order of representative monocyclic molecules. These findings reveal that the quantum resource theories hold significant implications, offering fresh insights into our comprehension of chemical bonding phenomena.