Boron-Doped C₂₄ Fullerenes for Alkyl Functionalization or Potential Polymerization

Abstract

Replacing a single carbon atom in C 24 with a boron atom allows the functionalization of one additional carbon atom. Such a process involves little energy cost with regard to the structure of the fullerene. Two such replacements are required if the fullerenes are to act as “pearls on a string”. This work shows trends for increasingly higher levels of carbon replacement with boron as well as hydrogenation, methylation, and ethylation of a subsequent carbon atom in such a boron-doped small fullerene. Additionally, dimers are shown to be stable, and the linking ethyl groups actually stabilize the overall structure more than when the ethyl groups are on the surface of the structure and are not serving as linkers. Such stringed fullerenes would certainly have applications to materials science if polymers could be made from these stringed pearls and would be suitable for neutron radiation shielding in spacecraft or spacesuits.

DFT investigation of temozolomide drug delivery by pure and boron doped C24 fullerene-like nanocages

“…The aforementioned results are in good agreement with theoretically available data on pristine BC 23 . 25,47 Finally, the change in the above geometric and electronic parameters of BC 23 in water is found to be meaningless.…”

“…Doping C 24 by substituting a Catom by a B-atom or other transition metals has recently been proven to be a reliable way of improving the adsorption capacity of this cage. 25,47 The structure of the doped pristine as well as that of its molecular complexes was also relaxed at the M05-2X/ 6-31+G(d,p) level in the gas phase. The interaction energy (E Int ) of BC 23 was calculated according to eqn (3) to evaluate its stability.…”