A DFT study on the functionalization of C20 Fullerene via its 1,3-dipolar cycloaddition with 4-pyridine nitrile oxide

Surface modification and functionalization of nano-materials is very useful so that it could extend their applications in many fields, especially metal ion adsorption, and catalytic process. As a result, in this project, we tried to investigate the addition of functional groups onto C20 fullerene via its 1,3-dipolar cycloaddition reaction with 4-pyridine nitrile oxide. The obtained calculations proved that the 1,3-dipolar cycloaddition reaction between 4-pyridine nitrile oxide and C20 fullerene could occur much faster than this reaction by ordinary organic species. In this study, all calculations were performed at B3LYP/6-31+G(d,p) level of the theory.