Hypercubane: DFT-based prediction of an Oh-symmetric double-shell hydrocarbon

Using density functional theory we design a molecular analog of the four-dimensional hypercube or tesseract which we called hypercubane. The title hydrocarbon (C40H24) is O-h-symmetric like cubane and is characterized by a double-shell architecture. The perfluorinated analog of hypercubane also is stable with a positive value of the electron affinity. Removal of the C-8 core from hypercubane yields a hollowed O-h-symmetric hydrocarbon with enough room to host a single atom/ion guest. The resonances of the NMR-active C-13 and H-1 nuclei have been computed so as to assist the spectroscopic identification of the predicted molecules. (C) 2014 Elsevier B.V. All rights reserved.