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Issue 19, 2017
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On exo-cyclic aromaticity

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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 the 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 theory, ab initio calculations as well as molecular dynamics simulation.

Graphical abstract: On exo-cyclic aromaticity

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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., 2017,19, 11744-11747
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    On exo-cyclic aromaticity

    T. Goswami, M. Homray, S. Paul, D. Bhattacharya and A. Misra, Phys. Chem. Chem. Phys., 2017, 19, 11744
    DOI: 10.1039/C7CP02031G

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