Journal Article10.1002/QUA.22316
The 1,3 dipolar cycloaddition of azomethine ylides to graphene, single wall carbon nanotubes, and C60
Pablo A. Denis,Federico Iribarne +1 more
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TL;DR: In this paper, a comparative study on the addition of azomethine ylides to perfect graphene is performed, and it is shown that the presence of stones-wales defects significantly increases reactivity.
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Abstract: Herein, we perform a comparative study on the addition of azomethine ylides to graphene, carbon nanotubes, C60, ethene, pyrene and a C48H18 hydrocarbon. The calculated binding energies and free energy corrections suggest that the addition of azomethine ylide to perfect graphene is not spontaneous (ΔG > 0). However, the presence of Stones–Wales defects significantly increases reactivity: the binding energy between SW-defective graphene and the azomethine ylide is 0.83 eV, close to that determined for a (5,5) SWCNT. The electronic properties of the sheet are not modified by the 1,3 cycloaddition. The binding energies determined for the addition of an azomethine ylide to a (5,5) SWCNT are significantly lower than previously reported. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
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Computational assessment of 1,3-dipolar cycloadditions to graphene
Yang Cao,Kendall N. Houk +1 more
TL;DR: The 1,3-dipolar cycloadditions of azomethine ylide and carbonyl ylides to models of graphene have been investigated with density functional theory as mentioned in this paper.
64
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