Quantum walks in polycyclic aromatic hydrocarbons

Aromaticity is a well-known phenomenon in both physics and chemistry, and is responsible for many unique chemical and physical properties of aromatic molecules. The primary feature contributing to the stability of polycyclic aromatic hydrocarbons is the delocalised π-electron clouds in the 2p z orbi...

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Bibliographic Details
Published in:New journal of physics 2021-11, Vol.23 (11), p.113013
Main Authors: Chawla, Prateek, Chandrashekar, C. M.
Format: Article
Language:English
Subjects:
Aromaticity
Electron clouds
Orbitals
Physical properties
Physics
Pi-electrons
Polycyclic aromatic hydrocarbons
quantum simulation
quantum walk
Stability
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Summary:Aromaticity is a well-known phenomenon in both physics and chemistry, and is responsible for many unique chemical and physical properties of aromatic molecules. The primary feature contributing to the stability of polycyclic aromatic hydrocarbons is the delocalised π-electron clouds in the 2p z orbitals of each of the N carbon atoms. While it is known that electrons delocalize among the hybridized sp 2 orbitals, this paper proposes quantum walk as the mechanism by which the delocalization occurs, and also obtains how the functional chemical structures of these molecules arise naturally out of such a construction. We present results of computations performed for some benzoid polycyclic aromatic hydrocarbons in this regard, and show that the quantum walk-based approach does correctly predict the reactive sites and stability order of the molecules considered.
ISSN:1367-2630
1367-2630
DOI:10.1088/1367-2630/ac314a