Abstract
Density functional molecular orbital calculations are used to show the existence of two non-cubic isomeric structures of cubane and nitrated cubane. The isomers are shown to have no imaginary frequencies and are thus at a minimum on the potential energy surface. The calculations indicate the isomers are slightly more stable than the cubic structures.
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Owens, F.J. Density functional prediction of non cubic isomers of cubane and nitrated cubanes. J Mol Model 26, 109 (2020). https://doi.org/10.1007/s00894-020-04376-7
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DOI: https://doi.org/10.1007/s00894-020-04376-7