Issue 10, 2011
From the journal:

Journal of Materials Chemistry

Patterns of local aromaticity in graphene oxyradicals†

Dmitry Yu Zubarev,a   Xiaoqing You,d   Jarrod McClean,a   William A. Lester, Jr.*ab  and  Michael Frenklachcd  

* Corresponding authors

a Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California at Berkeley, Berkeley, California, USA
E-mail: walester@lbl.gov
Fax: (+510) 643-3790

b Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California, USA

c Environmental Energy Technologies Division, Lawrence Berkeley National Laboratory, Berkeley, California, USA

d Department of Mechanical Engineering, University of California at Berkeley, Berkeley, California, USA

Abstract

Two families of polyaromatic hydrocarbon (PAH) oxyradicals are investigated using density functional theory (DFT) and the semi-empirical PM6 method. These families result from the edge oxidation of substrates that involve only zigzag edges and those that include both zigzag and armchair edges. Oxyradical stability is shown to correlate with local aromatic character of six-atom rings characterized by the harmonic oscillator measure of aromaticity (HOMA) and with the distribution of HOMA values in molecules. It is demonstrated, that oxidation at the edge has a non-local effect on the structure of PAHs and leads to distinguishable types of HOMA patterns that are common for both families of PAHs.

Graphical abstract: Patterns of local aromaticity in graphene oxyradicals

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Article information

DOI
https://doi.org/10.1039/C0JM04360E
Article type
Paper
Submitted
14 Dec 2010
Accepted
20 Jan 2011
First published
04 Feb 2011

J. Mater. Chem., 2011,21, 3404-3409

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Patterns of local aromaticity in graphene oxyradicals

D. Y. Zubarev, X. You, J. McClean, W. A. Lester, Jr. and M. Frenklach, J. Mater. Chem., 2011, 21, 3404 DOI: 10.1039/C0JM04360E

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