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On Exo-Cyclic Aromaticity

Abstract

The domain of aromaticity spans a wide range of molecules, from polycyclic aromatic hydrocarbons, heterocycles to all-metal systems. Here, in silico we demonstrate aromaticity in C2B2F4, extending beyond the limit of conventional aromatic molecules. This molecule gains the magic number of six π-electrons through an unusual electronic contribution from exo-cyclic atoms. The stability of the molecule is established through density functional, ab initio calculations as well as molecular dynamics simulation.

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Publication details

The article was received on 29 Mar 2017, accepted on 18 Apr 2017 and first published on 18 Apr 2017


Article type: Communication
DOI: 10.1039/C7CP02031G
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    On Exo-Cyclic Aromaticity

    T. Goswami, M. Homray, S. Paul, D. Bhattacharya and A. Misra, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP02031G

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