Header

UZH-Logo

Maintenance Infos

Quantum chemical exploration of dimeric forms of polycyclic aromatic hydrocarbons, naphthalene, perylene, and coronene


Ohno, Koichi; Satoh, Hiroko; Iwamoto, Takeaki (2019). Quantum chemical exploration of dimeric forms of polycyclic aromatic hydrocarbons, naphthalene, perylene, and coronene. Chemical Physics Letters, 716:147-154.

Abstract

We have found dimeric forms of polycyclic aromatic hydrocarbon (di-PAH) molecules by quantum chemical calculations. Geometry optimization starting from short distances of ca. 0.15 nm between two PAH molecules placed in parallel gave cage structures of di-PAH with CC bond connections forming four-membered rings between the PAH molecules. The di-PAH molecules are located in sufficiently deep potential energy wells surrounded by high energy barriers, although their energies are much higher than those of the isolated two PAH molecules.

Abstract

We have found dimeric forms of polycyclic aromatic hydrocarbon (di-PAH) molecules by quantum chemical calculations. Geometry optimization starting from short distances of ca. 0.15 nm between two PAH molecules placed in parallel gave cage structures of di-PAH with CC bond connections forming four-membered rings between the PAH molecules. The di-PAH molecules are located in sufficiently deep potential energy wells surrounded by high energy barriers, although their energies are much higher than those of the isolated two PAH molecules.

Statistics

Citations

Dimensions.ai Metrics
1 citation in Web of Science®
1 citation in Scopus®
Google Scholar™

Altmetrics

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 February 2019
Deposited On:08 Feb 2019 14:21
Last Modified:08 Feb 2019 14:22
Publisher:Elsevier
ISSN:0009-2614
OA Status:Closed
Publisher DOI:https://doi.org/10.1016/j.cplett.2018.12.034

Download

Full text not available from this repository.
View at publisher

Get full-text in a library