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Issue 5, 2011
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Computational assessment of 1,3-dipolar cycloadditions to graphene

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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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Publication details

The article was received on 27 Jul 2010, accepted on 06 Oct 2010 and first published on 22 Oct 2010


Article type: Paper
DOI: 10.1039/C0JM02422H
Citation: 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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