Electron delocalization in aromaticity as a superposition phenomenon

• Main Authors: Yeşiller, Mahir H, Pusuluk, Onur
• Format: Journal Article
• Language: English
• Published: 02.07.2023
• Subjects: Physics - Chemical Physics; Physics - Quantum Physics
• DOI: 10.48550/arxiv.2307.00672

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.