Predicting polycyclic aromatic hydrocarbons using a mass fraction approach in a geostatistical framework across North

Jeanette M Reyes1, Heidi F Hubbard2, Matthew A Stiegel3

  • 1Oak Ridge Institute for Science and Education (ORISE) Research Participation Program, hosted at U.S. Environmental Protection Agency, Research Triangle Park, NC, 27711, USA.

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Cycloheptatriene is a neutral monocyclic unsaturated hydrocarbon that consists of an odd number of carbon atoms and an intervening sp3 carbon in the ring. The three double bonds in the ring correspond to 6 π electrons, which is a Huckel number, and therefore satisfies the criteria of 4n + 2 π electrons. However, the intervening sp3 carbon disrupts the continuous overlap of p orbitals. As a result, cycloheptatriene is not aromatic.
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