Background: Fullerenes are of the most useful structures which could be used in making nano sized
instruments. These small carbon cages are important in designing synthesized nano structures. In order
to use the fullerenes in the nano structures, functionalizing the surface of these compounds may be required.
Considering this fact, many attempts have been already taken to find certain ways to functionalize
Methods: Several different geometries were assumed for each species in order to be used as input
files, followed by optimization to give the most possible states. The structures corresponding to the reactants, TS, and
product were optimized and the electronic structures and harmonic vibrational frequencies of all stationary points along
the reaction pathway were calculated.
Results: The present research introduces an ultra-fast way for the functionalization of C20 fullerene via its diels-alder reaction
with 1,3-butadiene. The reaction proceeds via a transition state with a relatively high asynchronous mechanism. This
method facilitates the attachment of C20 fullerene and its derivatives to chemical species with a 1,3-diene functional
group, and therefore it could provide a suitable approach in synthesizing some of the nano-sized molecules, devices or
Conclusion: The present way seems to be faster than other methods which have been already reported on the functionalization
of C20 fullerene. The results showed that at least in this case, pericyclic reaction could carry out the functionalization
of this small carbon cage with no need to a solvent engagement or any other accelerating agents such as catalysts,
light or heat.