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Quantum chemical exploration of new π-electron systems: Capsule-formed dimers of polycyclic aromatic hydrocarbons


Ohno, Koichi; Satoh, Hiroko; Iwamoto, Takeaki (2019). Quantum chemical exploration of new π-electron systems: Capsule-formed dimers of polycyclic aromatic hydrocarbons. Chemical Physics Letters, 725:59-65.

Abstract

We have found capsule-formed dimers of polycyclic aromatic hydrocarbons (cap-di-PAH) for coronene, ovalene, and circumcoronene by quantum chemical calculations. Two monomers are connected at the edge that gives a capsule form, holding the aromatic characters in the inner six-membered rings. The aromatic π-electron networks at the upper and lower parts of the dimers are not merged each other. Those cap-di-PAHs are located in sufficiently deep potential wells surrounded by high energy barriers, indicating the high possibility of existence.

Abstract

We have found capsule-formed dimers of polycyclic aromatic hydrocarbons (cap-di-PAH) for coronene, ovalene, and circumcoronene by quantum chemical calculations. Two monomers are connected at the edge that gives a capsule form, holding the aromatic characters in the inner six-membered rings. The aromatic π-electron networks at the upper and lower parts of the dimers are not merged each other. Those cap-di-PAHs are located in sufficiently deep potential wells surrounded by high energy barriers, indicating the high possibility of existence.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Uncontrolled Keywords:Physical and Theoretical Chemistry, General Physics and Astronomy
Language:English
Date:1 June 2019
Deposited On:27 Nov 2019 15:06
Last Modified:27 Nov 2019 15:06
Publisher:Elsevier
ISSN:0009-2614
OA Status:Closed
Publisher DOI:https://doi.org/10.1016/j.cplett.2019.04.018

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