Chawla, P and Chandrashekar, CM (2021) Quantum walks in polycyclic aromatic hydrocarbons. In: New Journal of Physics, 23 (11).
Full text not available from this repository.Abstract
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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