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

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12 Citations (Scopus)


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 Oh-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 C8 core from hypercubane yields a hollowed Oh-symmetric hydrocarbon with enough room to host a single atom/ion guest. The resonances of the NMR-active 13C and 1H nuclei have been computed so as to assist the spectroscopic identification of the predicted molecules.

Original languageEnglish
Pages (from-to)198-202
Number of pages5
JournalChemical Physics Letters
Publication statusPublished - 2014 Sept 18

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


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