Issue 5, 2011
From the journal:

Journal of Materials Chemistry

Computational assessment of 1,3-dipolar cycloadditions to graphene†

Yang Caoa  and  K. N. Houk*a  

* Corresponding authors

a Department of Chemistry and Biochemistry, University of California, Los Angeles, CA, USA
E-mail: houk@chem.ucla.edu
Fax: +310-206-1843

Abstract

The 1,3-dipolar cycloadditions of azomethine ylide and carbonyl ylide to models of graphene have been investigated with density functional theory. Reaction energetics have been obtained and show that edge areas of graphene are much more favourable reaction sites than the centre sites. Azomethine ylide cannot directly react at the centre area, while carbonyl ylides are promising reagents for functionalization of graphene. The influence of some 1,3-dipole substituents is also evaluated.

Graphical abstract: Computational assessment of 1,3-dipolar cycloadditions to graphene

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Article information

DOI
https://doi.org/10.1039/C0JM02422H
Article type
Paper
Submitted
27 Jul 2010
Accepted
06 Oct 2010
First published
22 Oct 2010

J. Mater. Chem., 2011,21, 1503-1508

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Computational assessment of 1,3-dipolar cycloadditions to graphene

Y. Cao and K. N. Houk, J. Mater. Chem., 2011, 21, 1503 DOI: 10.1039/C0JM02422H

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