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Quantum walks in polycyclic aromatic hydrocarbons

Chawla, P and Chandrashekar, CM (2021) Quantum walks in polycyclic aromatic hydrocarbons. In: New Journal of Physics, 23 (11).

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Official URL: https://doi.org/10.1088/1367-2630/ac314a


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 �-electron clouds in the 2pz orbitals of each of the N carbon atoms. While it is known that electrons delocalize among the hybridized sp2 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. © 2021 The Author(s). Published by IOP Publishing Ltd on behalf of the Institute of Physics and Deutsche Physikalische Gesellschaft

Item Type: Journal Article
Publication: New Journal of Physics
Publisher: IOP Publishing Ltd
Additional Information: The copyright for this article belongs to IOP Publishing Ltd
Keywords: Aromatization; Mineral oils; Molecules; Quantum chemistry, Aromatic molecules; Aromaticities; Carbon atoms; Chemical and physical properties; Electrons clouds; Institute of Physics; Orbitals; Quantum simulations; Quantum walk; �-electrons, Polycyclic aromatic hydrocarbons
Department/Centre: Division of Physical & Mathematical Sciences > Instrumentation Appiled Physics
Date Deposited: 21 Dec 2021 05:56
Last Modified: 21 Dec 2021 05:56
URI: http://eprints.iisc.ac.in/id/eprint/70713

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