▎ 摘　　要

Herein, we perform a comparative study on the addition of azomethine ylides to graphene, carbon nanotubes, C-60, 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 (Delta G > 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. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 110: 1764-1.771, 2010