On the aromatic character of 1,2-Dihydro-1,2-azaborine according to magnetic criteria

R. Carion, V. Liégeois, B. Champagne, D. Bonifazi, S. Pelloni, P. Lazzeretti

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The behavior of benzene, 1,2-dihydro-1,2-azaborine, and borazine under a magnetic perturbation is theoretically evaluated to assess how the 1,2-dihydro-1,2-azaborine molecule displays an intermediate character between its hydrocarbon (benzene) and fully boro-nitrogen (borazine) parents. The use of tridimensional visualization tools confirms that single-value magnetic properties do not allow one to properly evaluate the whole magnetic behavior and the magnetic π-aromaticity of these compounds, since the σ-electron response is also modified due to the introduction of polar B-N bond(s) and has a significant influence on the various magnetic properties.
Original languageEnglish
Pages (from-to)1563-1568
Number of pages6
JournalJournal of Physical Chemistry Letters
Issue number10
Publication statusPublished - 20 May 2010

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