A heterofullerene cap having trivalent boron – A DFT treatment

Presently, a potential cap for fullerenes has been designed which possesses trivalent boron at the apex that it has been linked to nitrogens of pyrrole type rings. The structure has been investigated thoroughly within the constraints of density functional theory at the level of B3LYP/6-311++G(d,p). The collected data have revealed that the optimized structure has exothermic heat of formation and favorable Gibbs free energy of formation values. It is thermally favored and electronically stable at the standard states. Various structural and quantum chemical data have been collected and discussed, including IR and UV-VIS spectra. Also “nucleus-independent chemical shift” (NICS) data have been presented for typical rings. The collected data indicate that the peripheral ring is an annulene whereas the other rings are either non-aromatic or antiaromatic.