DFT study of a heterofullerene molecule containing fifty-eight carbon atoms and one sulphur atom

A novel heterofullerene C58S has been reported here. It has odd number of atoms assembling a heterofullerene-cage and a near planar tetracoordinate sulphur atom on the skeleton of the cage. Density functional calculations and minimization techniques have been employed to characterize the structural and electronic properties of the molecule. Geometry, electronic properties, and vibrational frequencies of the molecule have been calculated at the B3LYP/6-31G∗ level of theory. The absence of imaginary vibrational frequency confirms that the molecule corresponds to a true minimum on the potential energy hypersurface. Sixteen 13C nuclear magnetic resonance (NMR) spectral signals of C58S are characterized, and its heat of formation was estimated in this work.