Triple crossed 3 C26 cyclic cumulene catenane

Abstract

Cumulenes are valuable precursors to an entire series of more complex organic derivatives. Cyclic cumulenes present a special case, since they possess an increased potential to possess a high order of symmetry. The stability of the cumulene molecule can be brought forth through the construction of crossed clusters. In this case, molecular modeling tools were employed in order to provide insights into the construction and stability of 3 C26 triple crossed C26 cyclic cumulene cluster. The study revealed that is a very little change in the total energy per atom (or per electron) of triple crossed 3 C26 when compared with C26 (0.00002 Hartree/e, which is less than 0.01 ‰). Other important parameters, such as the HOMO-LUMO gap and the angles between the planes of the molecular rings, suggest its kinship with fullerenes and the regular tetrahedron. Furthermore, in order to proof the suitability of the approach and of its results a symmetry constrained optimization study was conducted using Z-matrix internal coordinates with Gaussian software. At DFT BLYP 6-311 G* theory level a symmetry constrained optimization of the 3 C26 cluster converged, which suggests the possibility of obtaining this cluster by synthetic means.