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
If you can't find a tool you're looking for, please click the link at the top of the page to "Go to old article view". Alternatively, view our Knowledge Base articles for additional help. Your feedback is important to us, so please let us know if you have comments or ideas for improvement.